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Information card for entry 7051918
Preview
| Coordinates | 7051918.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | cis,cis-1,3,5-cyclohexanetricarboxylic acid - 1-bromo-1,2-bis(4-pyridyl)ethylene - 1,2-dibromo-1,2-bis(4-pyridyl)ethane |
|---|---|
| Formula | C27 H26 Br2 N3 O6 |
| Calculated formula | C27 H26 Br2 N3 O6 |
| Title of publication | Ternary and quaternary co-crystals of 1,3-cis,5-cis-cyclohexanetricarboxylic acid and 4,4′-bipyridines |
| Authors of publication | Bhogala, Balakrishna R.; Nangia, Ashwini |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 5 |
| Pages of publication | 800 |
| a | 11.2591 ± 0.0016 Å |
| b | 11.8962 ± 0.0017 Å |
| c | 20.253 ± 0.003 Å |
| α | 90° |
| β | 95.554 ± 0.003° |
| γ | 90° |
| Cell volume | 2700 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0861 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7051918.cif |
| 180073 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/19. |
7051918.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051918.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051918.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7051918.cif |
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