Information card for entry 2236610

Structure parameters

• Chemical name: [4-(Bromomethyl)benzyl]triphenylphosphonium bromide acetonitrile monosolvate
• Formula: C28 H26 Br2 N P
• Calculated formula: C28 H26 Br2 N P
• SMILES: BrCc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.[Br-]
• Title of publication: [4-(Bromomethyl)benzyl]triphenylphosphonium bromide acetonitrile monosolvate
• Authors of publication: Burke, Benjamin P.; Greenman, Peter; Smith, Adam M.; Archibald, Stephen J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3202
• a: 9.588 ± 0.002 Å
• b: 12.333 ± 0.003 Å
• c: 12.393 ± 0.003 Å
• α: 74.961 ± 0.019°
• β: 70.051 ± 0.018°
• γ: 69.293 ± 0.019°
• Cell volume: 1272.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.681
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes