Information card for entry 1511950

Structure parameters

• Common name: in,in-bis(triarylphosphine)
• Formula: C39 H30 P2 S3
• Calculated formula: C39 H30 P2 S3
• SMILES: c1ccc2c(c1)P1c3ccccc3SCc3c(P(c4c(CS2)cccc4)c2c(CSc4c1cccc4)cccc2)cccc3
• 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: 14.81 ± 0.005 Å
• b: 14.81 ± 0.005 Å
• c: 21.949 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4169 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 150
• Hermann-Mauguin space group symbol: P 3 2 1
• Hall space group symbol: P 3 2"
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No