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Information card for entry 4505717
Preview
| Coordinates | 4505717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | cis,cis-1,3,5-cyclohexanetricarboxylic acid - 1,2-bis(4-pyridyl)ethane |
|---|---|
| Formula | C27 H30 N3 O6 |
| Calculated formula | C27 H30 N3 O6 |
| Title of publication | Cocrystals of 1,3,5-Cyclohexanetricarboxylic Acid with 4,4‘-Bipyridine Homologues: Acid···Pyridine Hydrogen Bonding in Neutral and Ionic Complexes |
| Authors of publication | Bhogala, Balakrishna R.; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 547 |
| a | 11.0067 ± 0.0001 Å |
| b | 11.8485 ± 0.0001 Å |
| c | 19.9299 ± 0.0002 Å |
| α | 90° |
| β | 94.444 ± 0.001° |
| γ | 90° |
| Cell volume | 2591.3 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1023 |
| Residual factor for significantly intense reflections | 0.0866 |
| Weighted residual factors for significantly intense reflections | 0.2522 |
| Weighted residual factors for all reflections included in the refinement | 0.2753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505717.cif |
| 179593 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57. |
4505717.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505717.cif |
| 53713 | 2012-04-20 | cif/ Adding structures of 4505717, 4505718, 4505719, 4505720 via cif-deposit CGI script. |
4505717.cif |
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Users of the data should acknowledge the original authors of the
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