Information card for entry 1504358

Structure parameters

• Common name: hexamethyldiphosphonium triflate
• Formula: C8 H18 F6 O6 P2 S2
• Calculated formula: C8 H18 F6 O6 P2 S2
• Title of publication: Understanding the electronic structure, reactivity, and hydrogen bonding for a 1,2-diphosphonium dication.
• Authors of publication: Wolstenholme, David J.; Weigand, Jan J.; Davidson, Reagan J.; Pearson, Jason K.; Cameron, T. Stanley
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 15
• Pages of publication: 3424 - 3431
• a: 9.1795 ± 0.0004 Å
• b: 9.1795 ± 0.0004 Å
• c: 17.7956 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1298.62 ± 0.11 ų
• Cell temperature: 123.1 ± 0.5 K
• Ambient diffraction temperature: 123.1 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for all reflections included in the refinement: 0.028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No