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Information card for entry 4519521
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| Coordinates | 4519521.cif |
|---|---|
| Structure factors | 4519521.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-(7-bromo-2,1,3-benzothiadiazol-4-yl)-N,N-diphenylaniline |
|---|---|
| Formula | C24 H16 Br N3 S |
| Calculated formula | C24 H16 Br N3 S |
| Title of publication | Leveraging Intermolecular Contacts of Polymorphs for Tuning Solid-State Emission |
| Authors of publication | Orlando Ortiz; Mohan Raj Anthony Raj; Thierry Maris; Stéphane Kéna-Cohen; William G. Skene |
| Journal of publication | Crystal growth & Design |
| Year of publication | 2026 |
| Journal volume | 26 |
| Pages of publication | 1236 - 1243 |
| a | 10.1597 ± 0.0002 Å |
| b | 16.5771 ± 0.0003 Å |
| c | 23.4674 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3952.34 ± 0.13 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0319 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.083 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 306531 (current) | 2026-06-09 | cif/ hkl/ Adding structures of 4519521 via cif-deposit CGI script. |
4519521.cif 4519521.hkl |
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