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Information card for entry 4519522
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| Coordinates | 4519522.cif |
|---|---|
| Structure factors | 4519522.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 | 10.9741 ± 0.0005 Å |
| b | 73.932 ± 0.004 Å |
| c | 7.3151 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5935 ± 0.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.026 |
| Residual factor for significantly intense reflections | 0.0248 |
| Weighted residual factors for significantly intense reflections | 0.063 |
| Weighted residual factors for all reflections included in the refinement | 0.0635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
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