Information card for entry 4119328

Structure parameters

• Formula: C35 H38 Br2 N6 S4
• Calculated formula: C35 H4 Br2 N6 S4
• Title of publication: Impact of Regiochemistry and Isoelectronic Bridgehead Substitution on the Molecular Shape and Bulk Organization of Narrow Bandgap Chromophores
• Authors of publication: Gregory C. Welch; Ronald C. Bakus; Simon J. Teat; Guillermo C. Bazan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2298 - 2305
• a: 23.151 ± 0.004 Å
• b: 23.779 ± 0.004 Å
• c: 13.745 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7567 ± 2 ų
• Cell temperature: 164 ± 2 K
• Ambient diffraction temperature: 164 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.3091
• Residual factor for significantly intense reflections: 0.1393
• Weighted residual factors for significantly intense reflections: 0.2487
• Weighted residual factors for all reflections included in the refinement: 0.2956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No