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Information card for entry 4128735
Preview
| Coordinates | 4128735.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H56 Cl6 N8 O6 |
|---|---|
| Calculated formula | C48 H56 Cl6 N8 O6 |
| 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 | 10.2282 ± 0.0006 Å |
| b | 12.5758 ± 0.0007 Å |
| c | 19.9561 ± 0.0009 Å |
| α | 90° |
| β | 97.358 ± 0.002° |
| γ | 90° |
| Cell volume | 2545.8 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0776 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 221810 (current) | 2019-11-03 | cif/ Adding structures of 4128735 via cif-deposit CGI script. |
4128735.cif |
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Users of the data should acknowledge the original authors of the
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