Information card for entry 4113233

Structure parameters

• Formula: C12 H14 F6 O7 P2 S2
• Calculated formula: C12 H14 F6 O7 P2 S2
• SMILES: [OH3+].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].c12cccc([PH3+])c2c(P)ccc1
• 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: 14.1998 ± 0.0002 Å
• b: 13.4147 ± 0.0001 Å
• c: 21.2357 ± 0.0003 Å
• α: 90°
• β: 98.0005 ± 0.0005°
• γ: 90°
• Cell volume: 4005.73 ± 0.09 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.095
• 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