Information card for entry 7235061

Structure parameters

• Formula: C44 H37 N6 O10.25 S2
• Calculated formula: C44 H37 N6 O10.25 S2
• Title of publication: Comprehensive structure-function correlation of photoactive ionic pi-conjugated supermolecular assemblies: an experimental and computational study
• Authors of publication: Morteza Adinehnia; Bryan Borders; Michael Ruf; Bhaskar Chilukuri; K. W. Hipps; Ursula Mazur
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 10223 - 10239
• a: 8.3049 ± 0.0011 Å
• b: 16.413 ± 0.002 Å
• c: 29.185 ± 0.003 Å
• α: 90°
• β: 92.477 ± 0.009°
• γ: 90°
• Cell volume: 3974.4 ± 0.8 ų
• Cell temperature: 105.5 K
• Ambient diffraction temperature: 105.54 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0312
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No