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Information card for entry 2233663
Preview
Coordinates | 2233663.cif |
---|---|
Structure factors | 2233663.hkl |
Original IUCr paper | HTML |
Chemical name | Diaquabis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-1,2,4-triazole- κ<i>N</i>^4^}bis(2,4,5-tricarboxybenzoato-κ<i>O</i>^1^)cadmium dihydrate |
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Formula | C40 H36 Cd N10 O20 |
Calculated formula | C40 H36 Cd N10 O20 |
SMILES | C(=O)(c1c(C(=O)O)cc(C(=O)O)c(C(=O)O)c1)O[Cd]([n]1cnn(c1)Cc1nc2ccccc2[nH]1)([n]1cnn(c1)Cc1nc2ccccc2[nH]1)(OC(=O)c1c(C(=O)O)cc(C(=O)O)c(C(=O)O)c1)([OH2])[OH2].O.O |
Title of publication | Diaquabis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^4^}bis(2,4,5-tricarboxybenzoato-κ<i>O</i>^1^)cadmium dihydrate |
Authors of publication | Zhao, Lei; Liu, Bingtao; Jin, Guanghua; Meng, Xiangru |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 2 |
Pages of publication | m139 - m140 |
a | 7.7005 ± 0.0015 Å |
b | 8.6131 ± 0.0017 Å |
c | 17.46 ± 0.003 Å |
α | 75.98 ± 0.03° |
β | 82.55 ± 0.03° |
γ | 70.6 ± 0.03° |
Cell volume | 1058.2 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0345 |
Residual factor for significantly intense reflections | 0.0326 |
Weighted residual factors for significantly intense reflections | 0.0822 |
Weighted residual factors for all reflections included in the refinement | 0.0836 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
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/2233663.html
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