Information card for entry 7061263

Structure parameters

• Chemical name: BuO-BTD
• Formula: C26 H28 N2 O2 S
• Calculated formula: C26 H28 N2 O2 S
• Title of publication: Design and synthesis of benzothiadiazole-based molecular systems: self-assembly, optical and electronic properties
• Authors of publication: Miranda-Olvera, Montserrat; Arcos-Ramos, Rafael; Maldonado-Domínguez, Mauricio; Salmon, Lionel; Molnár, Gábor; Bousseksou, Azzedine; del Pilar Carreón-Castro, María
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 4992 - 5001
• a: 7.7834 ± 0.0002 Å
• b: 76.7442 ± 0.0014 Å
• c: 11.2014 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6690.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P n c a
• Hall space group symbol: -P 2a 2n
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.1188
• Weighted residual factors for significantly intense reflections: 0.2496
• Weighted residual factors for all reflections included in the refinement: 0.2511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No