Information card for entry 4519521

Structure parameters

• 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 ų
• 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