Information card for entry 4108688

Structure parameters

• Formula: C20 H18 Cl F3 O3 P2 S
• Calculated formula: C20 H18 Cl F3 O3 P2 S
• SMILES: [P+](P(Cl)C)(c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: 2,3-Diphosphino-1,4-diphosphonium Ions
• Authors of publication: Yuen-ying Carpenter; C. Adam Dyker; Neil Burford; Michael D. Lumsden; Andreas Decken
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 15732 - 15741
• a: 8.3728 ± 0.001 Å
• b: 11.0797 ± 0.0013 Å
• c: 12.4662 ± 0.0015 Å
• α: 83.415 ± 0.001°
• β: 72.798 ± 0.002°
• γ: 85.04 ± 0.002°
• Cell volume: 1095.8 ± 0.2 ų
• Cell temperature: 198 ± 1 K
• Ambient diffraction temperature: 198 ± 1 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: 0.048
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No