5,6-Dimethyl-1,2,4-triazin-3-amine

In the crystal structure of the title compound, C₅H₈N₄, adjacent mol­ecules are connected through N—H...N hydrogen bonds, resulting in a zigzag chain along [100]. The amino groups and heterocyclic N atoms are involved in further N—H...N hydrogen bonds, forming R₂²(8) motifs.

catena-Poly[[[bis­[μ-3-(4-carb­oxy­phen­oxy)propionato]-κ³O¹,O^1′:O¹;κ³O¹:O¹,O^1′-bis­[aqua­(N,N-dimethyl­formamide-κO)cadmium]]-μ-4,4′-bipyridine-κ²N:N′] dinitrate]

In the title coordination polymer, {[Cd₂(C₁₀H₉O₅)₂(C₁₀H₈N₂)₂(C₃H₇NO)₂(H₂O)₂](NO₃)₂}_n, the 3-(4-carb­oxy­phen­oxy)propionate monoanion O,O′-chelates to a Cd^II cation through the aliphatic carboxyl­ate end. One of these O atoms is also connected to the metal cation from an inversion-related metal atom. The five O atoms bonded to the metal centre form a penta­gon, above and below which are located the N atoms of the 4,4′-bipyridine mol­ecules. The polycationic ribbon propagates along the b axis of the unit cell. The (aromatic) carboxyl end of the monoanion connects adjacent ribbons into a layer motif in the (102) plane. The nitrate ions are hydrogen bonded to the layer. The geometry of the Cd^II atom is a trans-N₂O₅Cd penta­gonal bipyramid.

Poly[triaqua­[μ₄-3-(4-carboxyl­atophen­oxy)propionato-κ⁴O:O′:O′′:O′′′][μ₃-3-(4-carboxyl­atophen­oxy)propionato-κ³O:O′:O′′]dizinc]

The coordination polymer [Zn₂(C₁₀H₈O₅)₂(H₂O)₃]_n adopts a layer structure in which the two independent Zn^II ions exist in trigonal–bipyramidal coordination geometries. One carboxyl­ate dianion binds to a monoaqua-coordinated metal ion through the aliphatic carboxyl­ate end and to the diaqua-coordinated metal ion through the aromatic carboxyl­ate end; the other dianion binds in the reverse manner. Three of the four carboxyl­ate ends of the two dianions are also engaged in bridging inter­actions; these lead to a layer structure parallel to (100). Adjacent layers are linked by O—H_water...O hydrogen bonds into a three-dimensional network.

Ammonium diamminesilver(I) bis­(5-chloro-2-hy­droxy­benzene­sulfonate) trihydrate

The reaction of silver nitrate with 5-chloro-2-hy­droxy­benzene­sulfonic acid in the presence of ammonia yielded the title salt, (NH₄)[Ag(NH₃)₂](C₆H₄ClO₄S)₂·3H₂O. The Ag^I ion shows linear coordination [N—Ag—N = 175.2 (1) °]. The ammonium and diamminesilver cations, the benzene­sulfonate anion and the lattice water mol­ecules inter­act through an intricate network of N—H...O and O—H...O hydrogen bonds to form a three-dimensional network.

{μ-2-[4-(1,3-Benzothia­zol-2-yl)phen­yl]-2-aza­propane-1,3-dithiol­ato-κ⁴S,S′:S,S′}bis­[tricarbonyl­iron(I)]

The title compound, [Fe₂(C₁₅H₁₂N₂S₃)(CO)₆], was prepared as an aza­dithiol­atodiiron model for the active site of [FeFe]-hydrogenase. The Fe₂S₂ core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted aza­dithiol­ate is μ₂-κ⁴S,S′:S,S′-coordinated to the Fe(CO)₃ moieties to form two fused six-membered rings with different conformations. The sum of the C—N—C angles around the N atom [356.85 (15)°] indicates a flattening of the trigonal–pyramidal geometry about the N atom and an increase in the degree of sp²-hybridization.

{μ-2-[4-(Benzothia­zol-2-yl)benz­yl]-2-aza­propane-1,3-dithiol­ato-1:2κ⁴S,S′:S,S′}bis­[tricarbonyl­iron(I)]

The title compound, [Fe₂(C₁₆H₁₄N₂S₃)(CO)₆], was prepared as the biomimetic model for the active site of iron-only hydrogenase. The structure is similar to the diiron subsite of the iron-only hydrogenase active site, and contains a diiron-aza­dithiol­ate moiety in which a boat six-membered ring is fused with a chair six-membered ring. The substituted benzyl group attached to the bridging N atom resides in an equatorial position. The sum of the C—N—C angles around this N atom [331.9 (12)°] indicates sp³ hybridization.

Bis{μ-[4-(1,3-benzothia­zol-2-yl)phen­yl]methane­thiol­ato-κ⁴S,S′:S,S′}bis­[tricarbonyl­iron(I)](Fe—Fe)

The title compound, [Fe₂(C₁₄H₁₀NS₂)₂(CO)₆], was synthesized as a structural and biochemical model for the active site of [FeFe]-hydrogenase. The bond lengths (Fe—Fe, Fe—S and Fe—C) and angles (C—Fe—Fe and Fe—S—Fe) are within expected ranges. The S...S distance [2.9069 (12) Å] and the dihedral angle between two Fe—S—Fe planes [78.5 (3)°] of the butterfly-shaped Fe₂S₂ core are enlarged compared with related bridged dithiol­ate diiron analogues. The calculated 4-benzothia­zolebenzyl best planes are almost parallel [dihedral angle = 3.7 (7)°].

Penta­aqua­(4,6-dihy­droxy­benzene-1,3-disulfonato-κO¹)zinc penta­hydrate

The Zn^II atom in the title complex, [Zn(C₆H₄O₈S₂)(H₂O)₅]·5H₂O, is coordinated by five water mol­ecules and an O atom of a 4,6-dihy­droxy­benzene-1,3-disulfonate dianion. The coord­ination geometry is distorted octa­hedral, with the Zn—O_sulfonate bond relatively long compared to the Zn—O_water bonds. The coordinated and lattice water mol­ecules inter­act with each other and with the hy­droxy groups and sulfonate ligand through O—H...O hydrogen bonds, generating a tightly held three-dimensional network.

Bis(dimethyl­ammonium) 2,5-dihy­droxy­benzene-1,4-disulfonate

In the crystal of the title salt, 2C₂H₈N⁺·C₆H₄O₈S₂²⁻, the anion lies on a center of inversion. The dimethyl­ammonium cation forms one N—H...O hydrogen bond and another bifurcated N—H...O hydrogen bond. The hy­droxy group links with the sulfonyl group via an inter­molecular O—H...O hydrogen bond. These N—H...O and O—H...O hydrogen bonds generate a three-dimensional network.

[(E)-Oxido(pyridin-2-yl­methyl­idene)amine-κ²N,N′][(E)-N-(pyridin-2-yl­methyl­idene)hydroxyl­amine-κ²N,N′]silver(I) perchlorate–bis­[(E)-N-(pyridin-2-yl­methyl­idene)hydroxyl­amine-κ²N,N′]silver(I) (1/1)

In the title salt co-crystal, [Ag(C₆H₅N₂O)(C₆H₆N₂O)]ClO₄·[Ag(C₆H₆N₂O)₂], the asymmetric unit comprises a [Ag(LH)₂]⁺ cation, a perchlorate anion and a neutral (LH)AgL mol­ecule, where LH is pyridine-2-carboxaldoxime. Both silver-containing species feature N,N′-chelating LH and L ligands, which define an N₄ donor set that is highly distorted [dihedral angles between AgC₂N₂ chelate rings = 45.7 (3) and 44.3 (2)°, respectively] owing, in part, to the close approach of a neighbouring Ag atom, leading to an argentophilic inter­action [Ag...Ag = 3.1868 (11) Å]. The mol­ecular conformations are stabilized by intra­molecular O—H...O hydrogen bonds. In the crystal, O—H...O inter­actions lead to supra­molecular chains along [010]. Chains aggregate into layers in the ab plane, defining channels along [100] in which reside the perchlorate anions; the latter are disordered over two overlapped orientations in a 50:50 ratio.

Poly[di-μ₃-acetato-μ₈-(naphthalene-1,5-disulfonato)-dilead(II)]

In the polymeric title complex, [Pb₂(CH₃CO₂)₂(C₁₀H₆O₆S₂)]_n, the acetate anion functions in a chelating mode and both O atoms also coordinate to adjacent Pb^II atoms. The naphthalene-1,5-disulfonate dianion, which lies on a center of inversion, is connected to four Pb^II atoms. The bridging modes of the monoanion and dianion give rise to a three-dimensional coordination polymer. The Pb^II atom is eight-coordinate in the form of an undefined coordination polyhedron.

catena-Poly[[(tetra­aqua­cadmium)-μ-4,4′-bipyridine-κ²N:N′] 4-hy­droxy-3-sulfonato­benzoate monohydrate]

The two independent Cd^II atoms in the polymeric title compound, [Cd(C₁₀H₈N₂)(H₂O)₄](C₇H₄O₆S)·H₂O, lie on twofold rotation axes, and each is coordinated by four water mol­ecules and the N atoms of two 4,4′-bipyridine mol­ecules in an octa­hedral geometry. Bridging gives rise to chains along [101] and [-101]. The 4-hy­droxy-3-sulfonato­benzoate dianions are not connected to the Cd^II atoms, but form hydrogen bonds to the coordinated water mol­ecules as well as the lattice water mol­ecule, generating a three-dimensional network.

catena-Poly[[[diaqua­(1,10-phenanthroline-κ²N,N′)cobalt(II)]-μ-4-hy­droxy-3-sulfonato­benzoato-κ²O³:O¹] sesquihydrate]

The 1,10-phenanthroline-chelated Co^II atom in the polymeric title compound, {[Co(C₇H₄O₆S)(C₁₂H₈N₂)(H₂O)₂]·1.5H₂O}_n, is connected to the sulfonate O atom of one 4-hy­droxy-3-sulfonato­benzoate dianion and to the carboxyl­ate O atom of another dianion. It is also coordinated by two water mol­ecules in a trans-CoN₂O₄ octa­hedral environment. The dianion links adjacent metal atoms into a chain running along [110]. The chains are linked by O—H...O hydrogen bonds into a three-dimensional network.

catena-Poly[[[diaqua­(1,10-phenanthroline-κ²N,N′)zinc]-μ-4-hy­droxy-3-sulfonato­benzoato-κ²O³:O¹] sesquihydrate]

The 1,10-phenanthroline-chelated Zn atom in the polymeric title compound, {[Zn(C₇H₄O₆S)(C₁₂H₈N₂)(H₂O)₂]·1.5H₂O}_n, is connected to the sulfonate O atom of one 4-hy­droxy-3-sulfonato­benzoate dianion and to the carboxyl­ate O atom of another dianion. It is also coordinated by two water mol­ecules in an overall octa­hedral environment. The dianion links adjacent metal atoms into a chain running along [110]. The chains are linked by O—H...O hydrogen bonds into a three-dimensional network.

(μ-Naphthalene-1,5-disulfonato-κ²O¹:O⁵)bis­[triaqua­(glycinato-κ²N,O)copper(II)]

In the title compound, [Cu₂(C₂H₄NO₂)₂(C₁₀H₆O₆S₂)(H₂O)₆], the naphthalene­disulfonate group lies on a center of inversion and bridges two glycinate-chelated Cu^II atoms. The Cu^II atom exists in a CuNO₄ square-pyramidal geometry that is distorted towards an octa­hedron owing to a long Cu—O_sulfonate bond [2.636 (2) Å]. In the crystal, extensive N—H...O and O—H...O hydrogen bonds link adjacent mol­ecules into a three-dimensional network

Bis[(E)-N-(pyridin-3-yl­methyl­idene)hydroxyl­amine-κN¹]silver(I) perchlorate

Each of the ions in the title salt, [Ag(C₆H₆N₂O)₂]ClO₄, is completed by the application of crystallographic twofold symmetry. The Ag^I atom is coordinated by two pyridine N atoms in an almost linear fashion [N—Ag—N = 170.0 (2)°], with the T-shaped coordination geometry being completed by a weakly associated perchlorate-O atom. Supra­molecular zigzag chains along [100] mediated by O—H...N hydrogen bonds [as parts of R₂²(6) loops] feature in the crystal packing. The perchlorate O atoms are disordered over two sets of sites in a statistical ratio.

catena-Poly[[silver(I)-μ-2-[(pyrazin-2-yl-κ²N¹:N⁴)amino­meth­yl]phenol] nitrate]

The Ag^I atom in the polycationic salt, {[Ag(C₁₁H₁₁N₃O)]NO₃}_n, shows a linear coordination [N—Ag—N = 175.0 (2)°]; the polymeric nature arises from bridging by the pyrazine portion of the ligand, resulting in chains extending parallel to [100]. The NO₃⁻ counter-ions surround the polymeric chain and inter­act only weakly with it [Ag...O = 2.701 (4) and 2.810 (5) Å]. Adjacent chains are linked into a three-dimensional network by O—H...O and N—H...O hydrogen bonds.

Bis{μ-2-[(pyrimidin-2-yl)amino­meth­yl]phenolato}-κ²N¹:O;κ²O:N¹-bis­({2-[(pyrimidin-2-yl-κN)amino­meth­yl]phenol}silver(I)) dihydrate

The Ag^I atom in the title centrosymmetric dinuclear compound, [Ag₂(C₁₁H₁₀N₃O)₂(C₁₁H₁₁N₃O)₂]·2H₂O, shows a T-shaped coordination arising from bonding to the N atom of a neutral 2-[(pyrimidin-2-yl)amino­meth­yl]phenol ligand, the N atom of the 2-[(pyrimidin-2-yl)amino­meth­yl]phenolate anion [N—Ag—N = 171.8 (1)°] and the terminal O atom of the other anion [Ag—O = 2.606 (3) Å]. A pair of 2-[(pyrimidin-2-yl)amino­meth­yl]phenolate anions link the two Ag^I atoms to form the dinuclear compound. In the crystal, adjacent dinuclear mol­ecules are linked to the lattice water mol­ecules, generating an O—H...O- and N—H...O-connected three-dimensional network. In the crystal, the hy­droxy H atom is disordered over two positions in a 1:1 ratio; one half-occupancy H atom is connected to one hy­droxy group, whereas the other half-occupancy H atom is connected to another hy­droxy group.

Poly[[[μ₃-(E)-N-(pyridin-4-yl­methyl­idene)hy­droxy­laminato-κ³O:N:N′][μ₂-(E)-N-(pyridin-4-yl­methyl­idene)hydroxyl­amine-κ²N:N′][(E)-N-(pyridin-4-yl­methyl­idene-κN)hydroxyl­amine]­disilver(I)] nitrate]

The title coordination polymer, {[Ag₂(C₆H₅N₂O)(C₆H₆N₂O)₂]NO₃}_n, features a deprotonated N-(pyridin-4-yl­methyl­idene)hy­droxy­laminate anion and two neutral N-(pyridin-4-yl­methyl­idene)hydroxyl­amine mol­ecules in the asymmetric unit. The anion connects three Ag^I atoms through its O and two N-donor atoms. One neutral ligand functions in a monodentate mode; the other functions in a bridging mode, binding though its two N atoms. The coordination geometry of the two independent metal atoms is T-shaped; the manner of bridging gives rise to a layer motif parallel to (100). In the crystal, the nitrate ion is disordered over two positions in a 1:1 ratio, and is sandwiched between adjacent layers. O—H...O hydrogen bonding is present between nitrate ions and layers, and also between adjacent layers.

(Nitrato-κ²O,O′)bis­[(E)-N-(pyridin-4-yl­methyl­idene-κN)hy­droxy­amine]­silver(I)

In the mononuclear title compound, [Ag(NO₃)(C₆H₆N₂O)₂], the Ag^I atom is located on a twofold rotation axis and the nitrate-chelated Ag^I atom is further coordinated by two aromatic N atoms of hydroxyl­amine ligands in a distorted tetra­hedral geometry. In the crystal, the nitrate ion has 2 symmetry with the N atom and one O atom located on the twofold rotation axis, and is linked to hy­droxy groups of the hydroxyl­amine ligands by O—H...O hydrogen bonds, generating a chain running along the b axis.

Tris{2-[(pyrimidin-2-yl-κN)amino­meth­yl]phenol}silver(I) nitrate

The Ag^I atom in the title compound, [Ag(C₁₁H₁₁N₃O)₃]NO₃, shows a T-shaped coordination arising from bonding to the N atom of three N-heterocycles; the geometry is distorted towards square pyramidal owing to two weak Ag...O_nitrate inter­actions [Ag...O = 2.691 (5) and 3.073 (5) Å]. The cation and anion are linked by O—H...N and N—H...O hydrogen bonds, generating a three-dimensional network.

Bis[μ-(E)-N-(pyridin-3-yl­methyl­idene)hy­droxy­amine]-κ²N¹:N³;κ²N³:N¹-bis­{[(E)-N-(pyridin-3-yl­methyl­idene-κN)hy­droxy­amine]­silver(I)} dinitrate

In the centrosymmetric dinuclear title Ag^I compound, [Ag₂(C₆H₆N₂O)₄](NO₃)₂, the aromatic amine-coordinated Ag^I atom is further bridged by two hydroxyl­amine mol­ecules that use aromatic and oxime N atoms for bridging, and it exists in a distorted trigonal-planar geometry. In the crystal, the nitrate anions link to the dinuclear compound mol­ecules via O—H...O hydrogen bonds, generating a chain running along the a-axis direction.

Benzene-1,2-di(aminium) naphthalene-1,5-disulfonate methanol monosolvate trihydrate

In the title salt, C₆H₁₀N₂²⁺·C₁₀H₆O₆S₂²⁻·CH₃OH·3H₂O, the cation lies on a mirror plane and the anion on a center of inversion. One lattice water mol­ecule is located on a mirror plane, another is equally disordered over two sites. The methanol solvent mol­ecule is disordered about a mirror plane. In the crystal, the cations, anions, water and methanol mol­ecules are linked by O—H...O and N—H...O hydrogen bonds, forming a three-dimensional network.

Bis(3-amino­propan-1-aminium) naphthalene-1,5-disulfonate dihydrate

In the title hydrated salt, 2C₃H₁₁N₂⁺·C₁₀H₆O₆S₂²⁻·2H₂O, the anion lies on a center of inversion; its sulfonate –SO₃ group features one S—O bond that is longer than the other two. The O atom of this longer bond is the hydrogen-bond acceptor to the amino H atom of one cation and the ammonium H atom of another cation. In the crystal, N—H...O and O—H...O hydrogen bonds link the cations, anions and water mol­ecules into a three-dimensional network.

1-Dichloro­acetyl-8a-methyl-1,2,3,4,6,7,8,8a-octa­hydro­pyrrolo­[1,2-a]pyrimidin-6-one

In the title compound, C₁₀H₁₄Cl₂N₂O₂, the five-membered ring adopts an envelope conformation (with the methylene C atom closest to the C—N bridge as the flap), while the conformation of the six-membered ring is close to a twist-boat. In the crystal, mol­ecules are linked by weak C—H...O hydrogen bonds, forming chains along the c-axis direction.

2-{[(Pyrazin-2-yl)amino]­meth­yl}phenol

The two aromatic rings of the title compound, C₁₁H₁₁N₃O, are nearly perpendicular to one another, with a dihedral angle between their planes of 80.52 (18)°. In the crystal, the amino N atom is a hydrogen-bond donor to the pyrazine N¹ atom of an inversion-related mol­ecule and the hy­droxy O atom is a hydrogen-bond donor to the pyrazine N⁴ atom of another mol­ecule. The two hydrogen bonds lead to the formation of a helical chain that runs along the b axis.

2-{[(Pyridin-2-yl)amino]­meth­yl}phenol

The planes of the aromatic rings of the title compound, C₁₂H₁₂N₂O, are twisted by 50.33 (15)°. The phenol O atom is a hydrogen-bond donor to the pyridine N atom, resulting in the formation of an eight-membered ring in the mol­ecule. The amino N atom is a hydrogen-bond donor to the phenol O atom of an adjacent mol­ecule; this hydrogen bond leads to the formation of a helical chain that runs along the a axis.

4-[(2-Hy­droxy­benz­yl)amino]­pyridinium nitrate

The planes of the aromatic rings in the cation of the title salt, C₁₂H₁₃N₂O⁺·NO₃⁻, are twisted along the –CH₂—NH– single bond by 75.3 (1)°. In the crystal, the phenol O, amine N and pyridinium N atoms are hydrogen-bond donors to the O atoms of the nitrate counter-ions. These hydrogen bonds lead to the formation of a layer in the crystal.

2-[(2-Hy­droxy­benz­yl)amino]­pyrazinium perchlorate–2-[(pyrazin-2-yl­amino)­meth­yl]phenol (1/1)

In the crystal structure of the title co-crystal, C₁₁H₁₂N₃O⁺·ClO₄⁻·C₁₁H₁₁N₃O, the perchlorate ion is disordered about a twofold rotation axis with the Cl atom located on the twofold rotation axis; the 2-[(2-hy­droxy­benz­yl)amino]­pyrazinium cation and the neutral 2-[(pyrazin-2-yl­amino)­meth­yl]phenol mol­ecule are disordered about the rotation axis in a 1:1 ratio. These two are connected by a pyrazine–pyrazine N¹—H...N⁴ hydrogen bond. The cation, whose two aromatic rings are twisted along the –CH₂—NH– bond by 76.8 (1)°, is a hydrogen-bond donor to the perchlorate ion through the N atom of this link.

1-(6-Bromo-3,4-dihydro-2H-1,4-benz­oxazin-4-yl)-2,2-dichloro­ethanone

The title compound, C₁₀H₈BrCl₂NO₂, is a target mol­ecule in our research on herbicide safeners. The oxazine ring has an envelope conformation, with puckering parameters close to ideal values [Q = 0.498 (3) Å, θ = 53.7 (3)° and φ = 253.4 (4)°]. The crystal structure is stabilized by C—H...O, C—H...Cl and C—H...Br inter­actions.