Information card for entry 1511952

Structure parameters

• Common name: in,in-bis(triarylphosphine) hexaoxide
• Formula: C42 H39 O7.5 P2 S4.5
• Calculated formula: C42 H39 O7.5 P2 S4.5
• SMILES: O=S1(=O)Cc2ccccc2P2c3ccccc3CS(=O)(=O)c3c(P(c4c1cccc4)c1ccccc1S(=O)(=O)Cc1c2cccc1)cccc3.CS(=O)C.CS(=O)C
• Title of publication: A Congestedin,in-Diphosphine
• Authors of publication: Zong, Jie; Mague, Joel T.; Kraml, Christina M.; Pascal, Robert A.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2179
• a: 17.7602 ± 0.0007 Å
• b: 10.5542 ± 0.0004 Å
• c: 21.7285 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4072.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2269
• Weighted residual factors for all reflections included in the refinement: 0.2412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No