Information card for entry 2208239

Structure parameters

• Chemical name: (1,3-Dioxan-2-ylmethyl)triphenylphosphonium bromide monohydrate
• Formula: C22 H24 Br O3 P
• Calculated formula: C22 H24 Br O3 P
• SMILES: [Br-].c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)CC1OCCO1.O
• Title of publication: (1,3-Dioxan-2-ylmethyl)triphenylphosphonium bromide monohydrate
• Authors of publication: Wu, Yong-Zhong; Li, Hong-Yun; Yu, Wen-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o933 - o934
• a: 17.322 ± 0.004 Å
• b: 14.451 ± 0.003 Å
• c: 17.978 ± 0.004 Å
• α: 90°
• β: 114.003 ± 0.003°
• γ: 90°
• Cell volume: 4111.1 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes