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Information card for entry 4129316
Preview
| Coordinates | 4129316.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H12 Br4 O3 |
|---|---|
| Calculated formula | C28 H12 Br4 O3 |
| Title of publication | Molecular motion, dielectric response, and phase transition of charge-transfer crystals: acquired dynamic and dielectric properties of polar molecules in crystals. |
| Authors of publication | Harada, Jun; Ohtani, Masaki; Takahashi, Yukihiro; Inabe, Tamotsu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 13 |
| Pages of publication | 4477 - 4486 |
| a | 9.9896 ± 0.0009 Å |
| b | 10.0635 ± 0.0009 Å |
| c | 12.5388 ± 0.0011 Å |
| α | 85.316 ± 0.001° |
| β | 73.85 ± 0.001° |
| γ | 69.027 ± 0.001° |
| Cell volume | 1130.34 ± 0.17 Å3 |
| Cell temperature | 240 K |
| Ambient diffraction temperature | 240 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4129316.cif |
| 240053 | 2019-11-25 | cif/ Adding structures of 4129308, 4129309, 4129310, 4129311, 4129312, 4129313, 4129314, 4129315, 4129316, 4129317, 4129318 via cif-deposit CGI script. |
4129316.cif |
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Users of the data should acknowledge the original authors of the
structural data.