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Information card for entry 2233433
Preview
Coordinates | 2233433.cif |
---|---|
Structure factors | 2233433.hkl |
Original IUCr paper | HTML |
Chemical name | Bis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-imidazole- κ<i>N</i>^3^}bis(3,5-dicarboxybenzoato-κ<i>O</i>^1^)zinc octahydrate |
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Formula | C40 H46 N8 O20 Zn |
Calculated formula | C40 H46 N8 O20 Zn |
SMILES | c1[n]([Zn]([n]2cn(cc2)Cc2nc3c(cccc3)[nH]2)(OC(=O)c2cc(cc(c2)C(=O)O)C(=O)O)OC(=O)c2cc(cc(c2)C(=O)O)C(=O)O)ccn1Cc1nc2c(cccc2)[nH]1.O.O.O.O.O.O.O.O |
Title of publication | Bis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-imidazole-κ<i>N</i>^3^}bis(3,5-dicarboxybenzoato-κ<i>O</i>^1^)zinc octahydrate |
Authors of publication | Zhao, Lei; Liu, Bingtao; Li, Ting; Meng, Xiangru |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 2 |
Pages of publication | m162 |
a | 20.87 ± 0.004 Å |
b | 15.008 ± 0.003 Å |
c | 15.472 ± 0.003 Å |
α | 90° |
β | 109.51 ± 0.03° |
γ | 90° |
Cell volume | 4567.8 ± 1.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0572 |
Residual factor for significantly intense reflections | 0.0543 |
Weighted residual factors for significantly intense reflections | 0.1544 |
Weighted residual factors for all reflections included in the refinement | 0.1578 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2233433.html
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Users of the data should acknowledge the original authors of the
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