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The title compound, [Zn(C9H9Br2NO4S)(C8H8N2)(H2O)]·C2H5OH, was synthesized in a water–ethanol solution. In the structure, one Zn atom is six-coordinated by three ligands to form the neutral complex, in which the Zn atom has a distorted octahedral coordination geometry. Molecules form dimers through O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804033562/lh6315sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804033562/lh6315Isup2.hkl
Contains datablock I

CCDC reference: 263517

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.034
  • wR factor = 0.062
  • Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for C15 - C16 .. 5.44 su PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT431_ALERT_2_C Short Inter HL..A Contact Br2 .. O3 .. 3.12 Ang. PLAT731_ALERT_1_C Bond Calc 0.82(3), Rep 0.820(10) ...... 3.00 su-Rat O5 -H5A 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.82(3), Rep 0.817(10) ...... 3.00 su-Rat O5 -H5B 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.82(4), Rep 0.824(10) ...... 4.00 su-Rat O6 -H6O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.82(3), Rep 0.820(10) ...... 3.00 su-Rat O5 -H5A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.82(3), Rep 0.817(10) ...... 3.00 su-Rat O5 -H5B 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.82(4), Rep 0.824(10) ...... 4.00 su-Rat O6 -H6O 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.93(3), Rep 1.926(11) ...... 2.73 su-Rat H5A -O6 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.96(3), Rep 1.960(13) ...... 2.31 su-Rat H5B -O1 1.555 2.656 PLAT736_ALERT_1_C H...A Calc 2.00(4), Rep 1.995(13) ...... 3.08 su-Rat H6O -O3 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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

Computing details top

Data collection: XSCANS (Siemens, 1994); cell refinement: XSCANS; data reduction: SHELXTL (Siemens, 1994); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2004); software used to prepare material for publication: SHELXTL.

Aqua{2-[(E)-3,5-dibromo-2-oxidobenzylideneamino]ethanesulfonato}(1,10- phenanthroline)zinc(II) ethanol solvate top
Crystal data top
[Zn(C9H9Br2NO4S)(C8H8N2)(H2O)]·C2H6OF(000) = 2768
Mr = 694.69Dx = 1.748 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 34 reflections
a = 18.700 (3) Åθ = 2.8–15.2°
b = 19.717 (4) ŵ = 4.08 mm1
c = 15.728 (3) ÅT = 296 K
β = 114.45 (1)°Prism, red
V = 5278.6 (16) Å30.58 × 0.40 × 0.30 mm
Z = 8
Data collection top
Siemens P4
diffractometer
2528 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tubeRint = 0.016
Graphite monochromatorθmax = 25.3°, θmin = 1.6°
ω scansh = 022
Absorption correction: empirical (using intensity measurements)
(REFERENCE?)
k = 023
Tmin = 0.160, Tmax = 0.290l = 1817
5343 measured reflections3 standard reflections every 97 reflections
4793 independent reflections intensity decay: 5.1%
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.034H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.062 w = 1/[σ2(Fo2) + (0.0244P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.83(Δ/σ)max = 0.001
4793 reflectionsΔρmax = 0.44 e Å3
340 parametersΔρmin = 0.59 e Å3
3 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00063 (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
xyzUiso*/Ueq
Zn0.51651 (2)0.78276 (2)0.59858 (3)0.03200 (14)
Br10.27190 (3)0.71047 (3)0.61711 (4)0.0745 (2)
Br20.35676 (4)0.43851 (3)0.61115 (5)0.1224 (3)
S0.67246 (6)0.81205 (5)0.55075 (8)0.0359 (3)
O10.43653 (14)0.73574 (12)0.63281 (17)0.0374 (7)
O20.60637 (13)0.83407 (12)0.57024 (17)0.0376 (7)
O30.74659 (15)0.82632 (13)0.62937 (18)0.0492 (8)
O40.66740 (16)0.83718 (14)0.46230 (18)0.0534 (8)
O50.57479 (17)0.82134 (16)0.7340 (2)0.0391 (7)
N10.58100 (17)0.69123 (15)0.6215 (2)0.0329 (8)
N20.45637 (17)0.76737 (16)0.4462 (2)0.0344 (8)
N30.45371 (17)0.87596 (16)0.5487 (2)0.0356 (8)
C10.4218 (2)0.6715 (2)0.6273 (3)0.0394 (11)
C20.3492 (2)0.6467 (2)0.6218 (3)0.0500 (13)
C30.3308 (3)0.5790 (3)0.6181 (3)0.0671 (16)
H30.28190.56560.61440.080*
C40.3852 (3)0.5310 (2)0.6200 (3)0.0685 (16)
C50.4563 (3)0.5510 (2)0.6259 (3)0.0582 (13)
H50.49320.51850.62870.070*
C60.4753 (2)0.6203 (2)0.6279 (3)0.0383 (11)
C70.5526 (2)0.6342 (2)0.6315 (3)0.0429 (11)
H70.58570.59700.64230.052*
C80.6604 (2)0.69045 (19)0.6263 (3)0.0465 (12)
H8A0.67840.64390.63140.056*
H8B0.69510.71430.68210.056*
C90.6661 (2)0.72270 (18)0.5423 (3)0.0427 (11)
H9A0.62030.71020.48670.051*
H9B0.71210.70520.53590.051*
C100.4543 (2)0.7133 (2)0.3963 (3)0.0489 (11)
H100.47400.67270.42730.059*
C110.4242 (3)0.7140 (3)0.2995 (3)0.0624 (13)
H110.42310.67440.26690.075*
C120.3965 (3)0.7725 (3)0.2528 (3)0.0647 (14)
H120.37810.77380.18810.078*
C130.3957 (2)0.8308 (3)0.3024 (3)0.0488 (12)
C140.3658 (3)0.8943 (3)0.2597 (3)0.0667 (15)
H140.34660.89820.19510.080*
C150.3646 (3)0.9485 (3)0.3101 (4)0.0698 (16)
H150.34510.98940.28010.084*
C160.3927 (2)0.9445 (2)0.4093 (3)0.0482 (12)
C170.3912 (3)0.9979 (2)0.4658 (4)0.0657 (15)
H170.37111.03960.43890.079*
C180.4183 (3)0.9901 (2)0.5594 (4)0.0635 (14)
H180.41581.02590.59660.076*
C190.4497 (2)0.9285 (2)0.5989 (3)0.0520 (12)
H190.46890.92370.66340.062*
C200.4247 (2)0.8832 (2)0.4552 (3)0.0366 (10)
C210.4259 (2)0.8261 (2)0.4003 (3)0.0347 (10)
O60.71352 (19)0.88766 (18)0.7705 (3)0.0646 (9)
C220.7757 (3)0.8967 (3)0.8573 (3)0.0809 (17)
H22A0.80550.85480.87530.097*
H22B0.75480.90610.90320.097*
C230.8281 (3)0.9515 (3)0.8584 (4)0.122 (2)
H23A0.84180.94670.80630.146*
H23B0.87490.94980.91550.146*
H23C0.80230.99420.85430.146*
H5A0.6152 (14)0.8423 (18)0.743 (3)0.071 (18)*
H5B0.578 (2)0.7970 (16)0.7776 (17)0.049 (15)*
H6O0.721 (3)0.873 (2)0.726 (2)0.09 (2)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn0.0319 (3)0.0276 (3)0.0419 (3)0.0015 (2)0.0206 (2)0.0002 (3)
Br10.0393 (3)0.1079 (5)0.0813 (4)0.0127 (3)0.0301 (3)0.0032 (4)
Br20.1655 (7)0.0627 (4)0.1390 (6)0.0693 (4)0.0629 (5)0.0052 (4)
S0.0341 (6)0.0365 (6)0.0453 (7)0.0037 (5)0.0247 (6)0.0024 (6)
O10.0354 (17)0.0338 (17)0.0517 (18)0.0110 (13)0.0268 (14)0.0037 (14)
O20.0389 (17)0.0299 (16)0.0591 (19)0.0038 (13)0.0354 (15)0.0033 (14)
O30.0332 (17)0.0468 (18)0.0616 (19)0.0080 (14)0.0137 (16)0.0047 (16)
O40.067 (2)0.062 (2)0.0457 (19)0.0016 (17)0.0374 (17)0.0075 (16)
O50.0368 (19)0.042 (2)0.043 (2)0.0100 (16)0.0204 (17)0.0008 (17)
N10.0300 (19)0.0300 (19)0.042 (2)0.0006 (16)0.0183 (17)0.0024 (17)
N20.030 (2)0.034 (2)0.044 (2)0.0046 (16)0.0202 (17)0.0039 (18)
N30.032 (2)0.031 (2)0.050 (2)0.0009 (16)0.0221 (19)0.0023 (19)
C10.039 (3)0.051 (3)0.034 (3)0.017 (2)0.020 (2)0.000 (2)
C20.038 (3)0.064 (3)0.048 (3)0.022 (3)0.017 (2)0.002 (3)
C30.059 (4)0.085 (4)0.059 (3)0.048 (3)0.027 (3)0.003 (3)
C40.087 (4)0.052 (3)0.072 (4)0.040 (3)0.038 (4)0.001 (3)
C50.078 (4)0.044 (3)0.065 (3)0.015 (3)0.043 (3)0.000 (3)
C60.047 (3)0.033 (3)0.041 (3)0.010 (2)0.025 (2)0.004 (2)
C70.056 (3)0.026 (3)0.052 (3)0.000 (2)0.028 (2)0.002 (2)
C80.035 (3)0.031 (2)0.080 (3)0.009 (2)0.030 (3)0.006 (2)
C90.035 (2)0.038 (3)0.067 (3)0.006 (2)0.033 (2)0.012 (2)
C100.044 (3)0.048 (3)0.055 (3)0.002 (2)0.021 (3)0.005 (3)
C110.065 (3)0.066 (4)0.055 (3)0.014 (3)0.024 (3)0.024 (3)
C120.058 (3)0.094 (5)0.042 (3)0.010 (3)0.020 (3)0.002 (4)
C130.038 (3)0.064 (4)0.045 (3)0.007 (3)0.017 (3)0.006 (3)
C140.061 (4)0.077 (4)0.057 (4)0.004 (3)0.019 (3)0.021 (4)
C150.052 (3)0.065 (4)0.081 (4)0.011 (3)0.016 (3)0.039 (3)
C160.039 (3)0.048 (3)0.054 (3)0.004 (2)0.015 (3)0.010 (3)
C170.053 (3)0.042 (3)0.096 (5)0.007 (3)0.025 (3)0.017 (3)
C180.066 (4)0.040 (3)0.095 (4)0.009 (3)0.044 (4)0.012 (3)
C190.057 (3)0.044 (3)0.061 (3)0.004 (3)0.030 (3)0.001 (3)
C200.021 (2)0.043 (3)0.048 (3)0.000 (2)0.016 (2)0.005 (3)
C210.020 (2)0.043 (3)0.042 (3)0.005 (2)0.014 (2)0.005 (2)
O60.055 (2)0.082 (3)0.055 (2)0.0228 (19)0.020 (2)0.019 (2)
C220.067 (4)0.097 (5)0.065 (4)0.013 (3)0.014 (3)0.005 (3)
C230.092 (5)0.122 (6)0.112 (5)0.035 (4)0.002 (4)0.014 (4)
Geometric parameters (Å, º) top
Zn—O12.013 (2)C8—H8A0.9700
Zn—O52.094 (3)C8—H8B0.9700
Zn—N12.117 (3)C9—H9A0.9700
Zn—N32.147 (3)C9—H9B0.9700
Zn—O22.160 (2)C10—C111.388 (5)
Zn—N22.207 (3)C10—H100.9300
Br1—C21.894 (4)C11—C121.349 (6)
Br2—C41.889 (4)C11—H110.9300
S—O41.442 (3)C12—C131.394 (6)
S—O31.453 (3)C12—H120.9300
S—O21.457 (2)C13—C211.405 (5)
S—C91.767 (4)C13—C141.422 (6)
O1—C11.291 (4)C14—C151.335 (6)
O5—H5A0.820 (10)C14—H140.9300
O5—H5B0.817 (10)C15—C161.428 (6)
N1—C71.280 (4)C15—H150.9300
N1—C81.457 (4)C16—C171.385 (6)
N2—C101.314 (5)C16—C201.407 (5)
N2—C211.358 (4)C17—C181.353 (6)
N3—C191.323 (5)C17—H170.9300
N3—C201.348 (4)C18—C191.380 (6)
C1—C21.411 (5)C18—H180.9300
C1—C61.418 (5)C19—H190.9300
C2—C31.374 (6)C20—C211.426 (5)
C3—C41.381 (6)O6—C221.390 (5)
C3—H30.9300O6—H6O0.824 (10)
C4—C51.352 (6)C22—C231.455 (6)
C5—C61.409 (5)C22—H22A0.9700
C5—H50.9300C22—H22B0.9700
C6—C71.449 (5)C23—H23A0.9600
C7—H70.9300C23—H23B0.9600
C8—C91.508 (5)C23—H23C0.9600
O1—Zn—O591.53 (11)N1—C8—H8B109.0
O1—Zn—N189.74 (11)C9—C8—H8B109.0
O5—Zn—N196.68 (12)H8A—C8—H8B107.8
O1—Zn—N397.89 (11)C8—C9—S112.5 (3)
O5—Zn—N392.09 (13)C8—C9—H9A109.1
N1—Zn—N3168.22 (12)S—C9—H9A109.1
O1—Zn—O2176.73 (10)C8—C9—H9B109.1
O5—Zn—O285.30 (11)S—C9—H9B109.1
N1—Zn—O289.87 (10)H9A—C9—H9B107.8
N3—Zn—O283.01 (10)N2—C10—C11123.0 (4)
O1—Zn—N297.25 (10)N2—C10—H10118.5
O5—Zn—N2166.35 (12)C11—C10—H10118.5
N1—Zn—N293.81 (11)C12—C11—C10119.8 (5)
N3—Zn—N276.40 (12)C12—C11—H11120.1
O2—Zn—N286.01 (10)C10—C11—H11120.1
O4—S—O3114.38 (17)C11—C12—C13119.4 (5)
O4—S—O2112.19 (16)C11—C12—H12120.3
O3—S—O2110.90 (16)C13—C12—H12120.3
O4—S—C9107.15 (18)C12—C13—C21117.8 (4)
O3—S—C9105.53 (17)C12—C13—C14123.7 (5)
O2—S—C9106.04 (16)C21—C13—C14118.5 (5)
C1—O1—Zn126.5 (2)C15—C14—C13121.6 (5)
S—O2—Zn134.72 (15)C15—C14—H14119.2
Zn—O5—H5A114 (3)C13—C14—H14119.2
Zn—O5—H5B118 (3)C14—C15—C16121.0 (5)
H5A—O5—H5B114 (4)C14—C15—H15119.5
C7—N1—C8116.8 (3)C16—C15—H15119.5
C7—N1—Zn122.2 (3)C17—C16—C20116.1 (4)
C8—N1—Zn121.0 (2)C17—C16—C15124.2 (5)
C10—N2—C21118.1 (3)C20—C16—C15119.6 (5)
C10—N2—Zn129.4 (3)C18—C17—C16120.9 (5)
C21—N2—Zn111.9 (3)C18—C17—H17119.5
C19—N3—C20118.1 (4)C16—C17—H17119.5
C19—N3—Zn127.6 (3)C17—C18—C19119.2 (5)
C20—N3—Zn113.7 (3)C17—C18—H18120.4
O1—C1—C2121.1 (4)C19—C18—H18120.4
O1—C1—C6124.6 (4)N3—C19—C18122.6 (4)
C2—C1—C6114.3 (4)N3—C19—H19118.7
C3—C2—C1123.9 (4)C18—C19—H19118.7
C3—C2—Br1117.9 (4)N3—C20—C16123.0 (4)
C1—C2—Br1118.2 (3)N3—C20—C21118.5 (4)
C2—C3—C4119.6 (4)C16—C20—C21118.5 (4)
C2—C3—H3120.2N2—C21—C13121.9 (4)
C4—C3—H3120.2N2—C21—C20117.4 (4)
C5—C4—C3119.8 (4)C13—C21—C20120.7 (4)
C5—C4—Br2121.7 (4)C22—O6—H6O121 (4)
C3—C4—Br2118.5 (4)O6—C22—C23113.1 (5)
C4—C5—C6121.1 (4)O6—C22—H22A109.0
C4—C5—H5119.5C23—C22—H22A109.0
C6—C5—H5119.5O6—C22—H22B109.0
C5—C6—C1121.3 (4)C23—C22—H22B109.0
C5—C6—C7115.1 (4)H22A—C22—H22B107.8
C1—C6—C7123.7 (4)C22—C23—H23A109.5
N1—C7—C6128.3 (4)C22—C23—H23B109.5
N1—C7—H7115.8H23A—C23—H23B109.5
C6—C7—H7115.8C22—C23—H23C109.5
N1—C8—C9113.0 (3)H23A—C23—H23C109.5
N1—C8—H8A109.0H23B—C23—H23C109.5
C9—C8—H8A109.0
O5—Zn—O1—C1121.1 (3)C4—C5—C6—C12.4 (7)
N1—Zn—O1—C124.5 (3)C4—C5—C6—C7178.2 (4)
N3—Zn—O1—C1146.5 (3)O1—C1—C6—C5177.1 (4)
N2—Zn—O1—C169.3 (3)C2—C1—C6—C51.8 (6)
O4—S—O2—Zn121.9 (2)O1—C1—C6—C72.3 (6)
O3—S—O2—Zn108.8 (2)C2—C1—C6—C7178.9 (4)
C9—S—O2—Zn5.3 (3)C8—N1—C7—C6178.6 (4)
O5—Zn—O2—S110.7 (2)Zn—N1—C7—C61.1 (6)
N1—Zn—O2—S14.0 (2)C5—C6—C7—N1169.9 (4)
N3—Zn—O2—S156.6 (2)C1—C6—C7—N110.7 (7)
N2—Zn—O2—S79.8 (2)C7—N1—C8—C9126.1 (4)
O1—Zn—N1—C712.3 (3)Zn—N1—C8—C953.6 (4)
O5—Zn—N1—C7103.8 (3)N1—C8—C9—S81.9 (4)
N3—Zn—N1—C7118.3 (6)O4—S—C9—C8172.8 (3)
O2—Zn—N1—C7170.9 (3)O3—S—C9—C864.9 (3)
N2—Zn—N1—C784.9 (3)O2—S—C9—C852.8 (3)
O1—Zn—N1—C8168.0 (3)C21—N2—C10—C111.5 (6)
O5—Zn—N1—C876.5 (3)Zn—N2—C10—C11169.7 (3)
N3—Zn—N1—C861.3 (7)N2—C10—C11—C121.1 (7)
O2—Zn—N1—C88.7 (3)C10—C11—C12—C132.5 (7)
N2—Zn—N1—C894.7 (3)C11—C12—C13—C211.4 (7)
O1—Zn—N2—C1079.8 (3)C11—C12—C13—C14178.2 (4)
O5—Zn—N2—C10150.6 (4)C12—C13—C14—C15178.4 (5)
N1—Zn—N2—C1010.4 (3)C21—C13—C14—C151.2 (7)
N3—Zn—N2—C10176.2 (3)C13—C14—C15—C160.6 (8)
O2—Zn—N2—C10100.0 (3)C14—C15—C16—C17178.0 (5)
O1—Zn—N2—C21108.5 (2)C14—C15—C16—C202.2 (7)
O5—Zn—N2—C2121.1 (6)C20—C16—C17—C180.7 (7)
N1—Zn—N2—C21161.2 (2)C15—C16—C17—C18179.4 (4)
N3—Zn—N2—C2112.1 (2)C16—C17—C18—C191.6 (7)
O2—Zn—N2—C2171.6 (2)C20—N3—C19—C181.0 (6)
O1—Zn—N3—C1981.6 (3)Zn—N3—C19—C18169.2 (3)
O5—Zn—N3—C1910.2 (3)C17—C18—C19—N30.8 (7)
N1—Zn—N3—C19148.4 (5)C19—N3—C20—C161.9 (6)
O2—Zn—N3—C1995.2 (3)Zn—N3—C20—C16169.6 (3)
N2—Zn—N3—C19177.2 (3)C19—N3—C20—C21177.5 (3)
O1—Zn—N3—C20107.8 (3)Zn—N3—C20—C2111.0 (4)
O5—Zn—N3—C20160.3 (3)C17—C16—C20—N31.1 (6)
N1—Zn—N3—C2022.2 (7)C15—C16—C20—N3178.8 (4)
O2—Zn—N3—C2075.3 (3)C17—C16—C20—C21178.3 (4)
N2—Zn—N3—C2012.2 (2)C15—C16—C20—C211.8 (6)
Zn—O1—C1—C2158.0 (3)C10—N2—C21—C132.7 (5)
Zn—O1—C1—C623.2 (6)Zn—N2—C21—C13170.0 (3)
O1—C1—C2—C3178.3 (4)C10—N2—C21—C20176.7 (3)
C6—C1—C2—C30.6 (6)Zn—N2—C21—C2010.6 (4)
O1—C1—C2—Br12.8 (5)C12—C13—C21—N21.2 (6)
C6—C1—C2—Br1178.3 (3)C14—C13—C21—N2179.2 (4)
C1—C2—C3—C40.2 (7)C12—C13—C21—C20178.1 (4)
Br1—C2—C3—C4179.1 (4)C14—C13—C21—C201.5 (6)
C2—C3—C4—C50.3 (8)N3—C20—C21—N20.1 (5)
C2—C3—C4—Br2178.2 (3)C16—C20—C21—N2179.4 (3)
C3—C4—C5—C61.6 (7)N3—C20—C21—C13179.4 (3)
Br2—C4—C5—C6176.9 (3)C16—C20—C21—C130.0 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5A···O60.82 (1)1.93 (1)2.745 (4)176 (4)
O5—H5B···O1i0.82 (1)1.96 (1)2.765 (4)168 (4)
O6—H6O···O30.82 (1)2.00 (1)2.812 (5)171 (5)
Symmetry code: (i) x+1, y, z+3/2.
 

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