Information card for entry 2219893

Structure parameters

• Chemical name: (Cyanomethyl)triphenylphosphonium chloride
• Formula: C20 H17 Cl N P
• Calculated formula: C20 H17 Cl N P
• SMILES: [Cl-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CC#N
• Title of publication: (Cyanomethyl)triphenylphosphonium chloride
• Authors of publication: Shafiq, Muhammad; Tahir, M. Nawaz; Khan, Islam Ullah; Arshad, Muhammad Nadeem; Zaib-un-Nisa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2213
• a: 11.8269 ± 0.0005 Å
• b: 11.813 ± 0.0004 Å
• c: 12.8918 ± 0.0005 Å
• α: 90°
• β: 92.213 ± 0.002°
• γ: 90°
• Cell volume: 1799.79 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes