Information card for entry 4084407

Structure parameters

• Formula: C20 H23 Br N O2 P S
• Calculated formula: C20 H23 Br N O2 P S
• SMILES: Br[C@@]12[C@@H]3C(=C(C)[C@H]([C@@H]1C(=O)N(C2=O)c1ccccc1)[P@]3(C(C)(C)C)=S)C.Br[C@]12[C@H]3C(=C(C)[C@@H]([C@H]1C(=O)N(C2=O)c1ccccc1)[P@@]3(C(C)(C)C)=S)C
• Title of publication: Revisiting the Chemistry of Phosphinidene Sulfides
• Authors of publication: Wang, Lili; Ganguly, Rakesh; Mathey, François
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5614
• a: 8.0742 ± 0.0003 Å
• b: 9.8625 ± 0.0004 Å
• c: 13.4732 ± 0.0006 Å
• α: 72.926 ± 0.003°
• β: 76.381 ± 0.003°
• γ: 72.528 ± 0.003°
• Cell volume: 965.44 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.109
• 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