Information card for entry 2219573

Structure parameters

• Chemical name: Triphenyl(3,4,5-trimethoxybenzyl)phosphonium chloride monohydrate
• Formula: C28 H30 Cl O4 P
• Calculated formula: C28 H30 Cl O4 P
• SMILES: c1(cc(c(c(c1)OC)OC)OC)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].O
• Title of publication: Triphenyl(3,4,5-trimethoxybenzyl)phosphonium chloride monohydrate
• Authors of publication: Barkell, Alice M.; Sharp, Jonathan; Simpson, Stephen J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1876
• a: 10.5818 ± 0.0008 Å
• b: 10.616 ± 0.0015 Å
• c: 13.8876 ± 0.0015 Å
• α: 111.02 ± 0.009°
• β: 95.895 ± 0.007°
• γ: 108.697 ± 0.011°
• Cell volume: 1337 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Cell measurement pressure: 101.3 kPa
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes