Information card for entry 4328293

Structure parameters

• Formula: C20 H15 P S3
• Calculated formula: C20 H15 P S3
• Title of publication: Syntheses, X-ray Crystal Structures, and Optical, Fluorescence, and Nonlinear Optical Characterizations of Diphenylphosphino-Substituted Bithiophenes
• Authors of publication: Qun Zhao; Jason L. Freeman; Jianwei Wang; Yuanli Zhang; Tracy P. Hamilton; Christopher M. Lawson; Gary M. Gray
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2016 - 2030
• a: 9.4687 ± 0.0019 Å
• b: 9.6133 ± 0.0019 Å
• c: 21.395 ± 0.004 Å
• α: 82 ± 0.03°
• β: 80.68 ± 0.03°
• γ: 78.17 ± 0.03°
• Cell volume: 1869.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No