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Information card for entry 1558914
Preview
| Coordinates | 1558914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H12 Br4 O3 |
|---|---|
| Calculated formula | C28 H12 Br4 O3 |
| Title of publication | Charge transfer excitons in a donor–acceptor amphidynamic crystal: the role of dipole orientational order |
| Authors of publication | Macdonald, Joshua W. R.; Piana, Giacomo; Comin, Massimiliano; von Hauff, Elizabeth; Kociok-Köhn, Gabriele; Bowen, Chris; Lagoudakis, Pavlos; D'Avino, Gabriele; Da Como, Enrico |
| Journal of publication | Materials Horizons |
| Year of publication | 2020 |
| Journal volume | 7 |
| Journal issue | 11 |
| Pages of publication | 2951 - 2958 |
| a | 9.9529 ± 0.0005 Å |
| b | 10.0251 ± 0.0004 Å |
| c | 12.5133 ± 0.0006 Å |
| α | 85.623 ± 0.004° |
| β | 73.77 ± 0.004° |
| γ | 68.865 ± 0.004° |
| Cell volume | 1117.75 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.0427 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558914.cif |
| 258997 | 2020-11-06 | cif/ Updating files of 1558913, 1558914 Original log message: Adding full bibliography for 1558913--1558914.cif. |
1558914.cif |
| 255655 | 2020-08-26 | cif/ Adding structures of 1558913, 1558914 via cif-deposit CGI script. |
1558914.cif |
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Users of the data should acknowledge the original authors of the
structural data.