Information card for entry 4113234

Structure parameters

• Formula: C11 H11 F3 O3 P2 S
• Calculated formula: C11 H11 F3 O3 P2 S
• SMILES: c1(cccc2cccc(c12)P)[PH3+].O=S(=O)([O-])C(F)(F)F
• Title of publication: Insignificance of P-H...P Hydrogen Bonding: Structural Chemistry of Neutral and Protonated 1,8-Di(phosphinyl)naphthalene
• Authors of publication: Stephan A. Reiter; Stefan D. Nogai; Konstantin Karaghiosoff; Hubert Schmidbaur
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15833 - 15843
• a: 10.5319 ± 0.0002 Å
• b: 18.005 ± 0.0005 Å
• c: 7.3227 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1388.58 ± 0.05 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No