Information card for entry 4328295

Structure parameters

• Formula: C21 H17 O2 P S2
• Calculated formula: C21 H17 O2 P S2
• SMILES: c1(ccc(c2ccc(CO)s2)s1)P(=O)(c1ccccc1)c1ccccc1
• 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: 9.4366 ± 0.0019 Å
• b: 11.474 ± 0.002 Å
• c: 17.698 ± 0.004 Å
• α: 90°
• β: 102.12 ± 0.03°
• γ: 90°
• Cell volume: 1873.5 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No