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Information card for entry 2233433
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| 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 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181256 (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 2/23/34. |
2233433.cif 2233433.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. |
2233433.cif 2233433.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233433.cif 2233433.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. | 2233433.cif 2233433.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233433.cif 2233433.hkl |
| 38226 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233433 via cif-deposit CGI script. |
2233433.cif |
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Users of the data should acknowledge the original authors of the
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