Information card for entry 2213928

Structure parameters

• Common name: Compound I
• Chemical name: diisopropyl (diisopropoxyphosphorylmethylsulfonylmethylsulfonylmethyl)phosphonate
• Formula: C15 H34 O10 P2 S2
• Calculated formula: C15 H34 O10 P2 S2
• Title of publication: A diisopropoxyphosphonate disulfone
• Authors of publication: Wong, Jessica H.; Olmstead, Marilyn M.; Fettinger, James C.; Gervay-Hague, Jacquelyn
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3046 - o3046
• a: 21.7314 ± 0.0017 Å
• b: 10.2307 ± 0.0008 Å
• c: 21.815 ± 0.0017 Å
• α: 90°
• β: 92.922 ± 0.005°
• γ: 90°
• Cell volume: 4843.8 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes