Information card for entry 2241449

Structure parameters

• Chemical name: (<i>n</i>-Butyl)[2-(2,6-dimethoxyphenyl)-6-methylphenyl](2-methoxyphenyl)phosphonium chloride monohydrate
• Formula: C26 H34 Cl O4 P
• Calculated formula: C26 H34 Cl O4 P
• SMILES: [Cl-].[PH+](CCCC)(c1ccccc1OC)c1c(C)cccc1c1c(OC)cccc1OC.O
• Title of publication: Crystal structure of (<i>n</i>-butyl)[2-(2,6-dimethoxyphenyl)-6-methylphenyl](2-methoxyphenyl)phosphonium chloride monohydrate
• Authors of publication: Feng, Ge; Filatov, Alexander S.; Jordan, Richard F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 174 - 177
• a: 9.692 ± 0.0006 Å
• b: 10.279 ± 0.0006 Å
• c: 12.4154 ± 0.0008 Å
• α: 96.836 ± 0.002°
• β: 98.481 ± 0.002°
• γ: 94.188 ± 0.002°
• Cell volume: 1209.47 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes