Information card for entry 1568641

Structure parameters

• Formula: C11 H15 P S
• Calculated formula: C11 H15 P S
• SMILES: P1(=S)(CCCC1)Cc1ccccc1
• Title of publication: Novel synthetic route for (parent) phosphetanes, phospholanes, phosphinanes and phosphepanes.
• Authors of publication: Reichl, Stephan; Balázs, Gábor; Scheer, Manfred
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3834 - 3838
• a: 16.0552 ± 0.0008 Å
• b: 10.9392 ± 0.0005 Å
• c: 6.204 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1089.61 ± 0.09 ų
• Cell temperature: 122.98 ± 0.1 K
• Ambient diffraction temperature: 122.98 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No