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Information card for entry 4128736
Preview
| Coordinates | 4128736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H28 Cl5 N5 O4 |
|---|---|
| Calculated formula | C28 H28 Cl5 N5 O4 |
| Title of publication | Anion-π Complexes of Halides with p-Benzoquinones: Structures, Thermodynamics, and Criteria of Charge Transfer to Electron Transfer Transition. |
| Authors of publication | Kepler, Slade; Zeller, Matthias; Rosokha, Sergiy V. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 23 |
| Pages of publication | 9338 - 9348 |
| a | 15.2745 ± 0.0013 Å |
| b | 10.2019 ± 0.0009 Å |
| c | 20.6506 ± 0.0018 Å |
| α | 90° |
| β | 96.098 ± 0.006° |
| γ | 90° |
| Cell volume | 3199.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1531 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4128736.cif |
| 221811 | 2019-11-03 | cif/ Adding structures of 4128736 via cif-deposit CGI script. |
4128736.cif |
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Users of the data should acknowledge the original authors of the
structural data.