Information card for entry 4119324

Structure parameters

• Formula: C50 H48 N6 O2 S4 Si
• Calculated formula: C50 H48 N6 O2 S4 Si
• 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: 7.6146 ± 0.0004 Å
• b: 33.1008 ± 0.0017 Å
• c: 17.9711 ± 0.0009 Å
• α: 90°
• β: 99.724 ± 0.003°
• γ: 90°
• Cell volume: 4464.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0876
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No