Information card for entry 2005379

Structure parameters

• Chemical name: Triphenylpropargylphosphonium bromide
• Formula: C21 H18 Br P
• Calculated formula: C21 H18 Br P
• SMILES: [Br-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CC#C
• Title of publication: Triphenylpropargylphosphonium Bromide
• Authors of publication: Steiner, Th.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2263 - 2266
• a: 14.868 ± 0.005 Å
• b: 11.953 ± 0.002 Å
• c: 20.403 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3626 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.068
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No