Information card for entry 4073877

Structure parameters

• Formula: C21 H15 O2 P S2
• Calculated formula: C21 H15 O2 P S2
• SMILES: [P@@]1(=O)(c2sccc2c2ccsc2[C@@]1(O)c1ccccc1)c1ccccc1.[P@]1(=O)(c2sccc2c2ccsc2[C@]1(O)c1ccccc1)c1ccccc1
• Title of publication: Dithienophosphinine
• Authors of publication: Huy, Ngoc Hoa Tran; Donnadieu, Bruno; Mathey, François
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 25
• Pages of publication: 6497
• a: 13.2079 ± 0.0008 Å
• b: 10.93 ± 0.0006 Å
• c: 12.503 ± 0.0007 Å
• α: 90°
• β: 94.503 ± 0.003°
• γ: 90°
• Cell volume: 1799.39 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No