Information card for entry 2012577

Structure parameters

• Chemical name: Tetrakis(chloromethyl)phosphonium chloride monohydrate
• Formula: C4 H10 Cl5 O P
• Calculated formula: C4 H10 Cl5 O P
• SMILES: [P+](CCl)(CCl)(CCl)CCl.[Cl-].O
• Title of publication: Tetrakis(chloromethyl)phosphonium chloride monohydrate
• Authors of publication: Weisbarth, Ralf; Jansen, Martin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o189 - o190
• a: 13.0928 ± 0.0002 Å
• b: 12.6946 ± 0.0002 Å
• c: 13.2335 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2199.51 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes