Information card for entry 7218072

Structure parameters

• Common name: tetrabutylphosphonium hexafluorophosphate
• Formula: C16 H36 F6 P2
• Calculated formula: C16 H36 F6 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: The structural classification of the highly disordered crystal phases of [Nn][BF4], [Nn][PF6], [Pn][BF4], and [Pn][PF6] salts (Nn(+) = tetraalkylammonium and Pn(+) = tetraalkylphosphonium).
• Authors of publication: Matsumoto, Kazuhiko; Harinaga, Ukyo; Tanaka, Ryo; Koyama, Akira; Hagiwara, Rika; Tsunashima, Katsuhiko
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 23616 - 23626
• a: 9.7465 ± 0.0002 Å
• b: 14.0652 ± 0.0004 Å
• c: 15.5029 ± 0.0004 Å
• α: 90°
• β: 93.217 ± 0.001°
• γ: 90°
• Cell volume: 2121.89 ± 0.09 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1065
• 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