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Information card for entry 7013785
Preview
| Coordinates | 7013785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Cobalt(iii) tris(2,2'-bipyridine-4,4'-dicarboxylic acid) hexahydrate |
|---|---|
| Formula | C36 H33 Co N6 O18 |
| Calculated formula | C36 H33 Co N6 O18 |
| SMILES | [Co]123([n]4ccc(cc4c4[n]1ccc(c4)C(=O)O)C(=O)[O-])([n]1ccc(cc1c1[n]2ccc(c1)C(=O)[O-])C(=O)[O-])[n]1ccc(cc1c1[n]3ccc(c1)C(=O)O)C(=O)O.O.O.O.O.O.O |
| Title of publication | Crystal structures of dicarboxy-2,2'-bipyridyl complexes: the role of hydrogen bonding and stacking interactions. |
| Authors of publication | Matthews, Craig J.; Elsegood, Mark R. J.; Bernardinelli, Gérald; Clegg, William; Williams, Alan F. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2004 |
| Journal issue | 3 |
| Pages of publication | 492 - 497 |
| a | 9.8979 ± 0.0008 Å |
| b | 18.215 ± 0.0014 Å |
| c | 20.7718 ± 0.0016 Å |
| α | 90° |
| β | 99.149 ± 0.002° |
| γ | 90° |
| Cell volume | 3697.3 ± 0.5 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 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 | 0.0732 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7013785.cif |
| 179841 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/37. |
7013785.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7013785.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7013785.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7013785.cif |
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Users of the data should acknowledge the original authors of the
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