Information card for entry 7212635

Structure parameters

• Formula: C48 H38 F12 N2 O8 P2 S4
• Calculated formula: C48 H38 F12 N2 O8 P2 S4
• SMILES: C(S(=O)(=O)N=S([O-])(=O)C(F)(F)F)(F)(F)F.[P+](Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(S(=O)(=O)N=S([O-])(=O)C(F)(F)F)(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: 9.5923 ± 0.0005 Å
• b: 11.4243 ± 0.0006 Å
• c: 12.2741 ± 0.0006 Å
• α: 107.982 ± 0.005°
• β: 90.275 ± 0.004°
• γ: 101.322 ± 0.004°
• Cell volume: 1251.37 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No