Information card for entry 2217528

Structure parameters

• Chemical name: [4-(Methoxycarbonyl)benzyl]triphenylphosphonium bromide hemihydrate
• Formula: C27 H25 Br O2.5 P
• Calculated formula: C27 H25 Br O2.5 P
• SMILES: [P+](Cc1ccc(cc1)C(=O)OC)(c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].O
• Title of publication: [4-(Methoxycarbonyl)benzyl]triphenylphosphonium bromide hemihydrate
• Authors of publication: Nazir, Saba; Khawar Rauf, M.; Ebihara, Masahiro; Hameed, Shahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o423 - o423
• a: 21.017 ± 0.008 Å
• b: 14.045 ± 0.005 Å
• c: 19.868 ± 0.007 Å
• α: 90°
• β: 126.107 ± 0.004°
• γ: 90°
• Cell volume: 4738 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes