Information card for entry 2237420

Structure parameters

• Chemical name: Acetonyltriphenylphosphonium nitrate
• Formula: C21 H20 N O4 P
• Calculated formula: C21 H20 N O4 P
• SMILES: [P+](c1ccccc1)(c1ccccc1)(CC(=O)C)c1ccccc1.O=N(=O)[O-]
• Title of publication: Acetonyltriphenylphosphonium nitrate
• Authors of publication: Diop, Tidiane; Diop, Libasse; Kučeráková, Monika; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o303
• a: 14.0928 ± 0.0005 Å
• b: 12.6455 ± 0.0003 Å
• c: 21.2684 ± 0.0006 Å
• α: 90°
• β: 90.667 ± 0.002°
• γ: 90°
• Cell volume: 3790 ± 0.19 ų
• Cell temperature: 119.8 ± 0.6 K
• Ambient diffraction temperature: 119.8 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.63
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes