Information card for entry 4113342

Structure parameters

• Formula: C28 H28 F3 O3 P3 S
• Calculated formula: C28 H28 F3 O3 P3 S
• SMILES: P([P+](CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C)C.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: 13.3944 ± 0.0015 Å
• b: 15.5061 ± 0.0017 Å
• c: 15.1833 ± 0.0017 Å
• α: 90°
• β: 114.473 ± 0.002°
• γ: 90°
• Cell volume: 2870.2 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.1067
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No