Information card for entry 8102121

Structure parameters

• Chemical name: (2,5-bis(octyloxy)-1,4-phenylene)dimethyl bis(triphenylphosphonium) bromide benzene solvate dihydrate
• Formula: C66 H80 Br2 O4 P2
• Calculated formula: C66 H80 Br2 O4 P2
• Title of publication: Crystal structure of 1,4-bis(triphenylphosphonio)-2,5-bis(octyloxy) xylene bromide benzene solvate dihydrate, (C~60~H~70~O~2~P~2~)Br~2~ · C~6~H~6~ · 2H~2~O
• Authors of publication: Liu, Hui-Jun; Tao, Xu-Tang; Xin, Qian; Yu, Wen-Tao; Jiang, Min-Hua
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 213 - 214
• a: 10.7784 ± 0.001 Å
• b: 12.2977 ± 0.001 Å
• c: 13.321 ± 0.002 Å
• α: 76.304 ± 0.01°
• β: 89.922 ± 0.01°
• γ: 65.608 ± 0.01°
• Cell volume: 1553.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.1747
• Residual factor for significantly intense reflections: 0.1114
• Weighted residual factors for significantly intense reflections: 0.3148
• Weighted residual factors for all reflections included in the refinement: 0.3357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.482
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No