Information card for entry 4113344

Structure parameters

• Formula: C38 H32 F3 O3 P3 S
• Calculated formula: C38 H32 F3 O3 P3 S
• SMILES: P(C[P+](P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Diphosphine-Phosphenium Coordination Complexes Representing Monocations with Pendant Donors and Ligand Tethered Dications
• Authors of publication: Neil Burford; David E. Herbert; Paul J. Ragogna; Robert McDonald; Michael J. Ferguson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 17067 - 17073
• a: 8.2272 ± 0.0003 Å
• b: 21.9817 ± 0.0008 Å
• c: 10.2503 ± 0.0004 Å
• α: 90°
• β: 110.83 ± 0.001°
• γ: 90°
• Cell volume: 1732.58 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No