Information card for entry 4073878

Structure parameters

• Formula: C21 H15 P S3
• Calculated formula: C21 H15 P S3
• SMILES: P1(=S)(C(c2sccc2c2ccsc12)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: 11.5695 ± 0.0018 Å
• b: 9.8629 ± 0.0015 Å
• c: 15.957 ± 0.003 Å
• α: 90°
• β: 99.685 ± 0.002°
• γ: 90°
• Cell volume: 1794.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No