Information card for entry 7212632

Structure parameters

• Formula: C26 H22 F3 O3 P S
• Calculated formula: C26 H22 F3 O3 P S
• SMILES: [P+](Cc1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Hirshfeld surface analysis of phosphonium salts
• Authors of publication: Ling, Irene; Alias, Yatimah; Sobolev, Alexandre N.; Raston, Colin L.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4321
• a: 9.7892 ± 0.0004 Å
• b: 11.4559 ± 0.0006 Å
• c: 21.464 ± 0.001 Å
• α: 88.629 ± 0.004°
• β: 86.009 ± 0.003°
• γ: 75.805 ± 0.004°
• Cell volume: 2327.85 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No