Information card for entry 2236673

Structure parameters

• Common name: (3-Chloropropyl)triphenylphosphonium bromide
• Chemical name: (3-Chloropropyl)triphenylphosphonium bromide
• Formula: C21 H21 Br Cl P
• Calculated formula: C21 H21 Br Cl P
• SMILES: [Br-].ClCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: (3-Chloropropyl)triphenylphosphonium bromide
• Authors of publication: Kavitha, Channappa N.; Yathirajan, Hemmige S.; Dayananda, A. S.; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3115
• a: 11.0708 ± 0.0002 Å
• b: 10.0435 ± 0.0002 Å
• c: 17.574 ± 0.0004 Å
• α: 90°
• β: 104.973 ± 0.001°
• γ: 90°
• Cell volume: 1887.7 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes