Information card for entry 4320417

Structure parameters

• Formula: C12 H17 P S
• Calculated formula: C12 H17 P S
• SMILES: P1(=S)([C@H](C)CC[C@H]1C)c1ccccc1
• Title of publication: Synthesis and Structural Characterization of PhP[(C5Me4)2], a Monodentate Chiral Phosphine Derived from Intramolecular C-C Coupling of Tetramethylcyclopentadienyl Groups: An Evaluation of Steric and Electronic Properties
• Authors of publication: Jun Ho Shin; Brian M. Bridgewater; David G. Churchill; Gerard Parkin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5626 - 5635
• a: 7.1664 ± 0.0013 Å
• b: 9.0998 ± 0.0016 Å
• c: 10.08 ± 0.002 Å
• α: 75.803 ± 0.004°
• β: 84.522 ± 0.003°
• γ: 83.91 ± 0.004°
• Cell volume: 632 ± 0.2 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No