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The crystal structure of the title salt, C6H18N22+·2C7H4NO3S−, contains two crystallographically independent hexamethylenediammonium dications and two independent saccharinate anions; each of the dications occupies a special position on an inversion centre. The extensive hydrogen-bonding system, involving all six `active' H atoms, links the anions and cations into an infinite three-dimensional supramolecular assembly.
Supporting information
CCDC reference: 605225
Key indicators
- Single-crystal X-ray study
- T = 292 K
- Mean (C-C) = 0.004 Å
- H-atom completeness 77%
- Disorder in main residue
- R factor = 0.052
- wR factor = 0.163
- Data-to-parameter ratio = 12.6
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT432_ALERT_2_A Short Inter X...Y Contact C19' .. C20' .. 2.51 Ang.
| Author Response: This is due to serious disorder for C19, C20. We have tried
to use distance constraints to refine the structure, but the obtained
results are still not satisfactory.
|
PLAT432_ALERT_2_A Short Inter X...Y Contact C20' .. C20' .. 2.06 Ang.
| Author Response: This is due to serious disorder for C19, C20. We have tried
to use distance constraints to refine the structure, but the obtained
results are still not satisfactory.
|
PLAT432_ALERT_2_A Short Inter X...Y Contact C19 .. C20 .. 2.65 Ang.
| Author Response: This is due to serious disorder for C19, C20. We have tried
to use distance constraints to refine the structure, but the obtained
results are still not satisfactory.
|
PLAT432_ALERT_2_A Short Inter X...Y Contact C20 .. C20 .. 2.25 Ang.
| Author Response: This is due to serious disorder for C19, C20. We have tried
to use distance constraints to refine the structure, but the obtained
results are still not satisfactory.
|
Alert level C
ABSMU01_ALERT_1_C The ratio of given/expected absorption coefficient lies
outside the range 0.99 <> 1.01
Calculated value of mu = 0.285
Value of mu given = 0.280
CHEMW01_ALERT_1_C The ratio of given/expected molecular weight as calculated
from the _chemical_formula_sum lies outside
the range 0.99 <> 1.01
Calculated formula weight = 482.5686
Formula weight given = 476.5200
CHEMW01_ALERT_1_C The difference between the given and expected weight for
compound is greater 1 mass unit. Check that all hydrogen
atoms have been taken into account.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Explicit -P 2yc
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C19
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.13
PLAT301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc.
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 25.70 Deg.
C19' -C18 -C19 1.555 1.555 1.555
Alert level G
FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C20 H26 N4 O6 S2
Atom count from the _atom_site data: C20 H20 N4 O6 S2
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
From the CIF: _cell_formula_units_Z 4
From the CIF: _chemical_formula_sum C20 H26 N4 O6 S2
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 80.00 80.00 0.00
H 104.00 80.00 24.00
N 16.00 16.00 0.00
O 24.00 24.00 0.00
S 8.00 8.00 0.00
4 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
11 ALERT level C = Check and explain
3 ALERT level G = General alerts; check
9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
8 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.
Hexamethylenediammonium bis(saccharinate)
top
Crystal data top
C6H18N22+·2C7H4NO3S− | F(000) = 992 |
Mr = 476.52 | Dx = 1.423 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yc | Cell parameters from 3509 reflections |
a = 11.4799 (10) Å | θ = 2.4–26.9° |
b = 11.5301 (10) Å | µ = 0.28 mm−1 |
c = 16.9116 (15) Å | T = 292 K |
β = 96.499 (2)° | Irregular, colorless |
V = 2224.1 (3) Å3 | 0.20 × 0.20 × 0.20 mm |
Z = 4 | |
Data collection top
Bruker SMART APEX CCD area-detector diffractometer | 3116 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.027 |
Graphite monochromator | θmax = 25.0°, θmin = 2.4° |
ω scans | h = −11→13 |
10895 measured reflections | k = −13→13 |
3907 independent reflections | l = −20→20 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.052 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.163 | H-atom parameters constrained |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0922P)2 + 0.7478P] where P = (Fo2 + 2Fc2)/3 |
3907 reflections | (Δ/σ)max < 0.001 |
310 parameters | Δρmax = 0.43 e Å−3 |
2 restraints | Δρmin = −0.37 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
S1 | 0.28704 (6) | 0.22357 (6) | 0.17581 (4) | 0.0412 (2) | |
S2 | 0.78835 (6) | 0.25518 (6) | 0.17968 (4) | 0.0392 (2) | |
C1 | 0.2751 (2) | 0.2410 (2) | 0.07138 (15) | 0.0394 (6) | |
C2 | 0.3347 (2) | 0.1881 (2) | 0.01388 (16) | 0.0503 (7) | |
H2 | 0.3923 | 0.1326 | 0.0272 | 0.060* | |
C3 | 0.3039 (3) | 0.2221 (3) | −0.06386 (18) | 0.0604 (8) | |
H3 | 0.3416 | 0.1884 | −0.1040 | 0.072* | |
C4 | 0.2181 (3) | 0.3052 (3) | −0.08382 (17) | 0.0568 (8) | |
H4 | 0.1999 | 0.3266 | −0.1368 | 0.068* | |
C5 | 0.1593 (2) | 0.3567 (2) | −0.02559 (15) | 0.0470 (7) | |
H5 | 0.1011 | 0.4117 | −0.0388 | 0.056* | |
C6 | 0.1901 (2) | 0.3237 (2) | 0.05273 (14) | 0.0393 (6) | |
C7 | 0.1417 (2) | 0.3672 (2) | 0.12581 (15) | 0.0418 (6) | |
C8 | 0.7712 (2) | 0.2582 (2) | 0.07443 (15) | 0.0365 (6) | |
C9 | 0.8287 (2) | 0.3213 (2) | 0.02082 (16) | 0.0460 (6) | |
H9 | 0.8871 | 0.3746 | 0.0378 | 0.055* | |
C10 | 0.7950 (3) | 0.3013 (3) | −0.05916 (17) | 0.0538 (7) | |
H10 | 0.8305 | 0.3430 | −0.0969 | 0.065* | |
C11 | 0.7095 (3) | 0.2205 (2) | −0.08420 (16) | 0.0520 (7) | |
H11 | 0.6890 | 0.2087 | −0.1384 | 0.062* | |
C12 | 0.6544 (2) | 0.1572 (2) | −0.02989 (15) | 0.0440 (6) | |
H12 | 0.5973 | 0.1026 | −0.0468 | 0.053* | |
C13 | 0.6863 (2) | 0.1772 (2) | 0.05023 (14) | 0.0359 (5) | |
C14 | 0.6419 (2) | 0.1190 (2) | 0.12024 (14) | 0.0403 (6) | |
C15 | 0.5272 (3) | 1.0239 (2) | 0.31722 (15) | 0.0500 (7) | |
H15A | 0.5145 | 1.1070 | 0.3130 | 0.060* | |
H15B | 0.6110 | 1.0100 | 0.3242 | 0.060* | |
C16 | 0.4733 (2) | 0.9778 (3) | 0.38790 (15) | 0.0505 (7) | |
H16A | 0.3905 | 0.9970 | 0.3820 | 0.061* | |
H16B | 0.4800 | 0.8939 | 0.3886 | 0.061* | |
C17 | 0.5283 (3) | 1.0241 (3) | 0.46506 (16) | 0.0540 (7) | |
H17A | 0.5217 | 1.1080 | 0.4648 | 0.065* | |
H17B | 0.6111 | 1.0046 | 0.4715 | 0.065* | |
C18 | −0.0348 (3) | 0.9343 (3) | 0.16999 (16) | 0.0698 (9) | |
N1 | 0.1905 (2) | 0.3163 (2) | 0.19324 (13) | 0.0503 (6) | |
N2 | 0.6929 (2) | 0.1574 (2) | 0.19098 (12) | 0.0492 (6) | |
N3 | 0.4750 (2) | 0.9674 (2) | 0.24465 (12) | 0.0485 (6) | |
H3A | 0.4877 | 0.8913 | 0.2484 | 0.073* | |
H3B | 0.5073 | 0.9954 | 0.2032 | 0.073* | |
H3C | 0.3982 | 0.9809 | 0.2381 | 0.073* | |
N4 | 0.0226 (2) | 1.0030 (2) | 0.23799 (14) | 0.0547 (6) | |
H4A | 0.0994 | 0.9896 | 0.2433 | 0.082* | |
H4B | −0.0067 | 0.9823 | 0.2824 | 0.082* | |
H4C | 0.0094 | 1.0781 | 0.2289 | 0.082* | |
O1 | 0.25375 (17) | 0.10747 (17) | 0.19689 (12) | 0.0596 (6) | |
O2 | 0.40253 (17) | 0.25549 (17) | 0.21210 (12) | 0.0542 (5) | |
O3 | 0.06501 (17) | 0.44393 (17) | 0.12222 (11) | 0.0517 (5) | |
O4 | 0.75719 (16) | 0.36500 (17) | 0.21238 (11) | 0.0535 (5) | |
O5 | 0.90521 (16) | 0.21865 (17) | 0.20921 (11) | 0.0537 (5) | |
O6 | 0.56570 (17) | 0.04207 (16) | 0.11148 (11) | 0.0508 (5) | |
C19 | 0.0157 (8) | 0.9956 (11) | 0.0983 (5) | 0.054 (2) | 0.489 (10) |
C20 | −0.0119 (7) | 1.0490 (8) | 0.0559 (5) | 0.071 (3) | 0.489 (10) |
C19' | 0.0190 (9) | 0.9368 (12) | 0.0904 (5) | 0.076 (3) | 0.511 (10) |
C20' | −0.0416 (6) | 0.9336 (8) | 0.0262 (4) | 0.080 (3) | 0.511 (10) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
S1 | 0.0401 (4) | 0.0421 (4) | 0.0411 (4) | −0.0046 (3) | 0.0037 (3) | 0.0081 (3) |
S2 | 0.0384 (4) | 0.0401 (4) | 0.0384 (4) | 0.0038 (3) | 0.0010 (3) | −0.0069 (2) |
C1 | 0.0405 (15) | 0.0360 (13) | 0.0417 (14) | −0.0026 (11) | 0.0044 (11) | 0.0015 (10) |
C2 | 0.0473 (16) | 0.0504 (16) | 0.0548 (17) | 0.0061 (13) | 0.0122 (13) | −0.0021 (13) |
C3 | 0.066 (2) | 0.070 (2) | 0.0478 (17) | 0.0027 (17) | 0.0180 (15) | −0.0105 (14) |
C4 | 0.070 (2) | 0.0609 (18) | 0.0401 (15) | 0.0010 (16) | 0.0071 (14) | 0.0017 (13) |
C5 | 0.0544 (17) | 0.0457 (15) | 0.0403 (14) | 0.0022 (13) | 0.0024 (12) | 0.0025 (12) |
C6 | 0.0411 (14) | 0.0359 (13) | 0.0411 (14) | −0.0025 (11) | 0.0054 (11) | −0.0018 (10) |
C7 | 0.0399 (14) | 0.0437 (14) | 0.0424 (14) | −0.0027 (12) | 0.0069 (11) | −0.0050 (11) |
C8 | 0.0386 (14) | 0.0326 (12) | 0.0380 (14) | 0.0042 (10) | 0.0035 (11) | −0.0026 (10) |
C9 | 0.0426 (15) | 0.0390 (14) | 0.0575 (17) | −0.0039 (12) | 0.0109 (12) | 0.0005 (12) |
C10 | 0.0607 (19) | 0.0554 (17) | 0.0484 (17) | −0.0015 (15) | 0.0198 (14) | 0.0081 (13) |
C11 | 0.0642 (19) | 0.0577 (17) | 0.0349 (14) | −0.0012 (15) | 0.0096 (13) | −0.0012 (12) |
C12 | 0.0466 (15) | 0.0450 (14) | 0.0400 (14) | −0.0038 (12) | 0.0029 (11) | −0.0058 (11) |
C13 | 0.0377 (13) | 0.0330 (12) | 0.0376 (13) | 0.0031 (10) | 0.0069 (10) | −0.0005 (10) |
C14 | 0.0407 (14) | 0.0410 (14) | 0.0399 (14) | −0.0019 (11) | 0.0070 (11) | 0.0011 (11) |
C15 | 0.0527 (17) | 0.0545 (16) | 0.0431 (15) | −0.0012 (13) | 0.0062 (12) | 0.0057 (12) |
C16 | 0.0478 (16) | 0.0584 (17) | 0.0466 (16) | −0.0007 (13) | 0.0105 (12) | 0.0018 (12) |
C17 | 0.0493 (17) | 0.0655 (19) | 0.0485 (16) | −0.0033 (14) | 0.0116 (13) | −0.0006 (14) |
C18 | 0.073 (2) | 0.101 (3) | 0.0352 (15) | −0.003 (2) | 0.0046 (14) | 0.0073 (16) |
N1 | 0.0501 (14) | 0.0644 (15) | 0.0370 (12) | 0.0061 (12) | 0.0072 (10) | 0.0024 (11) |
N2 | 0.0526 (14) | 0.0592 (14) | 0.0356 (12) | −0.0081 (12) | 0.0042 (10) | 0.0012 (10) |
N3 | 0.0511 (14) | 0.0529 (13) | 0.0425 (12) | −0.0007 (11) | 0.0088 (10) | 0.0043 (10) |
N4 | 0.0516 (14) | 0.0572 (14) | 0.0576 (14) | 0.0110 (12) | 0.0160 (11) | 0.0160 (12) |
O1 | 0.0558 (12) | 0.0525 (12) | 0.0702 (13) | −0.0110 (10) | 0.0058 (10) | 0.0236 (10) |
O2 | 0.0455 (12) | 0.0574 (12) | 0.0567 (12) | −0.0068 (9) | −0.0077 (9) | 0.0070 (9) |
O3 | 0.0525 (12) | 0.0528 (11) | 0.0497 (11) | 0.0099 (9) | 0.0055 (9) | −0.0065 (9) |
O4 | 0.0550 (12) | 0.0513 (11) | 0.0531 (11) | 0.0089 (9) | 0.0015 (9) | −0.0196 (9) |
O5 | 0.0448 (11) | 0.0556 (12) | 0.0572 (12) | 0.0090 (9) | −0.0089 (9) | −0.0066 (9) |
O6 | 0.0528 (11) | 0.0520 (11) | 0.0479 (11) | −0.0153 (9) | 0.0068 (9) | 0.0013 (9) |
C19 | 0.071 (5) | 0.053 (5) | 0.043 (4) | 0.015 (5) | 0.024 (4) | 0.020 (4) |
C20 | 0.075 (5) | 0.079 (6) | 0.061 (5) | 0.017 (4) | 0.025 (4) | 0.012 (4) |
C19' | 0.102 (6) | 0.075 (7) | 0.051 (5) | 0.034 (6) | 0.007 (4) | −0.004 (5) |
C20' | 0.081 (5) | 0.127 (7) | 0.034 (4) | −0.028 (5) | 0.018 (3) | 0.005 (4) |
Geometric parameters (Å, º) top
S1—O2 | 1.4442 (19) | C11—H11 | 0.9300 |
S1—O1 | 1.4477 (19) | C12—C13 | 1.383 (3) |
S1—N1 | 1.591 (2) | C12—H12 | 0.9300 |
S1—C1 | 1.767 (3) | C13—C14 | 1.499 (3) |
S2—O5 | 1.4403 (19) | C14—O6 | 1.243 (3) |
S2—O4 | 1.4429 (18) | C14—N2 | 1.346 (3) |
S2—N2 | 1.598 (2) | C15—N3 | 1.457 (3) |
S2—C8 | 1.769 (3) | C15—C16 | 1.504 (4) |
C1—C6 | 1.376 (4) | C15—H15A | 0.9700 |
C1—C2 | 1.391 (4) | C15—H15B | 0.9700 |
C2—C3 | 1.379 (4) | C16—C17 | 1.483 (4) |
C2—H2 | 0.9300 | C16—H16A | 0.9700 |
C3—C4 | 1.387 (4) | C16—H16B | 0.9700 |
C3—H3 | 0.9300 | C17—C17i | 1.518 (5) |
C4—C5 | 1.389 (4) | C17—H17A | 0.9700 |
C4—H4 | 0.9300 | C17—H17B | 0.9700 |
C5—C6 | 1.385 (3) | C18—N4 | 1.488 (4) |
C5—H5 | 0.9300 | C18—C19' | 1.544 (7) |
C6—C7 | 1.498 (3) | C18—C19 | 1.571 (6) |
C7—O3 | 1.245 (3) | N3—H3A | 0.8900 |
C7—N1 | 1.347 (3) | N3—H3B | 0.8900 |
C8—C13 | 1.378 (3) | N3—H3C | 0.8900 |
C8—C9 | 1.387 (4) | N4—H4A | 0.8900 |
C9—C10 | 1.384 (4) | N4—H4B | 0.8900 |
C9—H9 | 0.9300 | N4—H4C | 0.8900 |
C10—C11 | 1.384 (4) | C19—C20 | 0.970 (10) |
C10—H10 | 0.9300 | C19'—C20' | 1.223 (12) |
C11—C12 | 1.382 (4) | C20—C20'ii | 1.593 (12) |
| | | |
O2—S1—O1 | 112.72 (12) | C11—C12—H12 | 120.9 |
O2—S1—N1 | 112.05 (13) | C13—C12—H12 | 120.9 |
O1—S1—N1 | 111.51 (12) | C8—C13—C12 | 120.3 (2) |
O2—S1—C1 | 111.04 (12) | C8—C13—C14 | 111.2 (2) |
O1—S1—C1 | 111.01 (12) | C12—C13—C14 | 128.5 (2) |
N1—S1—C1 | 97.59 (11) | O6—C14—N2 | 124.8 (2) |
O5—S2—O4 | 112.66 (11) | O6—C14—C13 | 121.5 (2) |
O5—S2—N2 | 112.11 (12) | N2—C14—C13 | 113.7 (2) |
O4—S2—N2 | 111.73 (12) | N3—C15—C16 | 110.1 (2) |
O5—S2—C8 | 110.34 (12) | N3—C15—H15A | 109.6 |
O4—S2—C8 | 111.37 (11) | C16—C15—H15A | 109.6 |
N2—S2—C8 | 97.72 (11) | N3—C15—H15B | 109.6 |
C6—C1—C2 | 122.4 (2) | C16—C15—H15B | 109.6 |
C6—C1—S1 | 106.28 (18) | H15A—C15—H15B | 108.1 |
C2—C1—S1 | 131.3 (2) | C17—C16—C15 | 113.5 (2) |
C3—C2—C1 | 116.7 (3) | C17—C16—H16A | 108.9 |
C3—C2—H2 | 121.7 | C15—C16—H16A | 108.9 |
C1—C2—H2 | 121.7 | C17—C16—H16B | 108.9 |
C2—C3—C4 | 121.8 (3) | C15—C16—H16B | 108.9 |
C2—C3—H3 | 119.1 | H16A—C16—H16B | 107.7 |
C4—C3—H3 | 119.1 | C16—C17—C17i | 112.1 (3) |
C3—C4—C5 | 120.7 (3) | C16—C17—H17A | 109.2 |
C3—C4—H4 | 119.6 | C17i—C17—H17A | 109.2 |
C5—C4—H4 | 119.6 | C16—C17—H17B | 109.2 |
C6—C5—C4 | 118.0 (3) | C17i—C17—H17B | 109.2 |
C6—C5—H5 | 121.0 | H17A—C17—H17B | 107.9 |
C4—C5—H5 | 121.0 | N4—C18—C19' | 118.6 (6) |
C1—C6—C5 | 120.5 (2) | N4—C18—C19 | 100.8 (5) |
C1—C6—C7 | 111.3 (2) | C19'—C18—C19 | 25.7 (3) |
C5—C6—C7 | 128.3 (2) | C7—N1—S1 | 111.58 (17) |
O3—C7—N1 | 125.1 (2) | C14—N2—S2 | 111.15 (17) |
O3—C7—C6 | 121.6 (2) | C15—N3—H3A | 109.5 |
N1—C7—C6 | 113.3 (2) | C15—N3—H3B | 109.5 |
C13—C8—C9 | 122.3 (2) | H3A—N3—H3B | 109.5 |
C13—C8—S2 | 106.25 (18) | C15—N3—H3C | 109.5 |
C9—C8—S2 | 131.4 (2) | H3A—N3—H3C | 109.5 |
C10—C9—C8 | 116.8 (2) | H3B—N3—H3C | 109.5 |
C10—C9—H9 | 121.6 | C18—N4—H4A | 109.5 |
C8—C9—H9 | 121.6 | C18—N4—H4B | 109.5 |
C9—C10—C11 | 121.5 (3) | H4A—N4—H4B | 109.5 |
C9—C10—H10 | 119.3 | C18—N4—H4C | 109.5 |
C11—C10—H10 | 119.3 | H4A—N4—H4C | 109.5 |
C12—C11—C10 | 121.0 (3) | H4B—N4—H4C | 109.5 |
C12—C11—H11 | 119.5 | C20—C19—C18 | 137.6 (10) |
C10—C11—H11 | 119.5 | C20'—C19'—C18 | 122.0 (9) |
C11—C12—C13 | 118.2 (2) | | |
Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) −x, −y+2, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N3—H3A···O2iii | 0.89 | 2.07 | 2.872 (3) | 149 |
N3—H3B···O6iv | 0.89 | 1.84 | 2.726 (3) | 174 |
N3—H3C···O4iii | 0.89 | 2.45 | 3.077 (3) | 128 |
N3—H3C···O1iv | 0.89 | 2.26 | 3.041 (3) | 147 |
N4—H4A···O1iv | 0.89 | 2.43 | 3.065 (3) | 128 |
N4—H4A···O4iii | 0.89 | 2.25 | 3.024 (3) | 146 |
N4—H4B···O3v | 0.89 | 1.87 | 2.757 (3) | 178 |
N4—H4C···O5vi | 0.89 | 2.02 | 2.844 (3) | 154 |
Symmetry codes: (iii) −x+1, y+1/2, −z+1/2; (iv) x, y+1, z; (v) −x, y+1/2, −z+1/2; (vi) x−1, y+1, z. |
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