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Information card for entry 2233508
Preview
| Coordinates | 2233508.cif |
|---|---|
| Structure factors | 2233508.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole- κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(benzene-1,2-dicarboxylic acid-κ<i>O</i>)copper(II) bis(2-carboxybenzoate) |
|---|---|
| Formula | C56 H42 Cu N12 O16 |
| Calculated formula | C56 H42 Cu N12 O16 |
| SMILES | OC(=O)c1ccccc1C(=O)[O-].OC(=O)c1ccccc1C(=O)[O-].OC(=O)c1ccccc1C(=[O][Cu]12([O]=C(c3ccccc3C(=O)O)O)([n]3ccccc3c3[n]2nc(n3N)c2ccccn2)[n]2ccccc2c2[n]1nc(n2N)c1ccccn1)O |
| Title of publication | Bis[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(benzene-1,2-dicarboxylic acid-κ<i>O</i>)copper(II) bis(2-carboxybenzoate) |
| Authors of publication | Yan, Yan; Yu, Wen-Jing; Chen, Jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m129 - m130 |
| a | 12.1171 ± 0.0007 Å |
| b | 15.9875 ± 0.001 Å |
| c | 15.7498 ± 0.0007 Å |
| α | 90° |
| β | 121.739 ± 0.003° |
| γ | 90° |
| Cell volume | 2594.8 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233508.cif 2233508.hkl |
| 181257 | 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 2/23/35. |
2233508.cif 2233508.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. |
2233508.cif 2233508.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233508.cif 2233508.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. | 2233508.cif 2233508.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233508.cif 2233508.hkl |
| 38304 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233508 via cif-deposit CGI script. |
2233508.cif |
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Users of the data should acknowledge the original authors of the
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