Information card for entry 7218075

Structure parameters

• Common name: tetrabutylphosphonium hexafluorophosphate
• Formula: C12 F6 P2
• Calculated formula: C12 F6 P2
• SMILES: C(CC)[P+](CCC)(CCC)CCC.[P](F)(F)(F)(F)(F)[F-]
• 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: 15.142 ± 0.017 Å
• b: 15.142 ± 0.017 Å
• c: 15.142 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3472 ± 7 ų
• Cell temperature: 333 K
• Ambient diffraction temperature: 333 K
• Number of distinct elements: 3
• Space group number: 223
• Hermann-Mauguin space group symbol: P m -3 n
• Hall space group symbol: -P 4n 2 3
• Residual factor for all reflections: 0.4106
• Residual factor for significantly intense reflections: 0.3071
• Weighted residual factors for significantly intense reflections: 0.657
• Weighted residual factors for all reflections included in the refinement: 0.7083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No