Information card for entry 2208376

Structure parameters

• Common name: 1-Hydroxy-2-(dimethylsulfonium-1-yl)ethylidene 1,1-bisphosphonate monohydrate
• Chemical name: [2-(Dimethylsulfonio)-1-hydroxy-1-phosphonoethyl]phosphonate monohydrate
• Formula: C4 H14 O8 P2 S
• Calculated formula: C4 H14 O8 P2 S
• SMILES: P(=O)(O)(C(P(=O)(O)O)(O)C[S+](C)C)[O-].O
• Title of publication: [2-(Dimethylsulfonio)-1-hydroxy-1-phosphonoethyl]phosphonate monohydrate
• Authors of publication: Yonghui Zhang; Rong Cao; Michael P. Hudock; Wilson, Scott R.; Eric Oldfield
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1006 - o1008
• a: 7.1107 ± 0.0002 Å
• b: 10.2149 ± 0.0003 Å
• c: 15.1091 ± 0.0004 Å
• α: 90°
• β: 101.653 ± 0.01°
• γ: 90°
• Cell volume: 1074.83 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes