Information card for entry 2231068

Structure parameters

• Chemical name: Ethyltriphenylphosphonium bromide dihydrate
• Formula: C20 H24 Br O2 P
• Calculated formula: C20 H24 Br O2 P
• SMILES: [P+](CC)(c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].O.O
• Title of publication: Ethyltriphenylphosphonium bromide dihydrate
• Authors of publication: Betz, Richard; Gerber, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1950
• a: 8.803 ± 0.0002 Å
• b: 12.745 ± 0.0003 Å
• c: 17.5779 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1972.14 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes