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Information card for entry 8000256
Preview
| Coordinates | 8000256.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H18 Cl2 N2 O4 |
|---|---|
| Calculated formula | C24 H18 Cl2 N2 O4 |
| SMILES | C(=O)(c1ccc(cc1)[n+]1ccc(cc1)c1cc[n+](cc1)c1ccc(cc1)C(=O)O)O.[Cl-].[Cl-] |
| Title of publication | Impact of Lattice Water on Solid-State Electron Transfer in Viologen Pseudopolymorphs: Modulation of Photo- and Piezochromism. |
| Authors of publication | Sui, Qi; Yang, Ning-Ning; Gong, Teng; Li, Peng; Yuan, Ye; Gao, En-Qing; Wang, Lin |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 21 |
| Pages of publication | 5450 - 5455 |
| a | 14.1952 ± 0.0003 Å |
| b | 9.4314 ± 0.0002 Å |
| c | 15.9716 ± 0.0004 Å |
| α | 90° |
| β | 98.211 ± 0.001° |
| γ | 90° |
| Cell volume | 2116.37 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.676 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000256.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8000256.cif |
| 202771 | 2017-11-07 | cif/ Updating files of 8000253, 8000254, 8000255, 8000256, 8000257 Original log message: Adding full bibliography for 8000253--8000257.cif. |
8000256.cif |
| 202320 | 2017-10-26 | cif/ Adding structures of 8000256 via cif-deposit CGI script. |
8000256.cif |
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Users of the data should acknowledge the original authors of the
structural data.