Information card for entry 7206460

Structure parameters

• Formula: C9 H4 Br N3 S2
• Calculated formula: C9 H4 Br N3 S2
• SMILES: Brc1cnc(c2c1nsn2)c1cccs1
• Title of publication: A modular molecular framework for utility in small-molecule solution-processed organic photovoltaic devices
• Authors of publication: Welch, Gregory C.; Perez, Louis A.; Hoven, Corey V.; Zhang, Yuan; Dang, Xuan-Dung; Sharenko, Alexander; Toney, Michael F.; Kramer, Edward J.; Nguyen, Thuc-Quyen; Bazan, Guillermo C.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 34
• Pages of publication: 12700
• a: 4.6471 ± 0.0008 Å
• b: 20.92 ± 0.003 Å
• c: 10.636 ± 0.0018 Å
• α: 90°
• β: 92.743 ± 0.003°
• γ: 90°
• Cell volume: 1032.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0703
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No