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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 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181258 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/36. |
2233663.cif 2233663.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233663.cif 2233663.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233663.cif 2233663.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233663.cif 2233663.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233663.cif 2233663.hkl |
| 38476 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233663 via cif-deposit CGI script. |
2233663.cif |
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Users of the data should acknowledge the original authors of the
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