Information card for entry 2016516

Structure parameters

• Chemical name: (2-phenylethenylsulfonylmethyl)phosphonate
• Formula: C15 H23 O5 P S
• Calculated formula: C15 H23 O5 P S
• SMILES: P(=O)(OC(C)C)(OC(C)C)CS(=O)(=O)/C=C/c1ccccc1
• Title of publication: Vinyl sulfones
• Authors of publication: Wong, Jessica H.; Olmstead, Marilyn M.; Fettinger, James C.; Gervay-Hague, Jacquelyn
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o132 - o136
• a: 8.933 ± 0.003 Å
• b: 10.014 ± 0.003 Å
• c: 22.059 ± 0.007 Å
• α: 79.769 ± 0.004°
• β: 89.938 ± 0.004°
• γ: 63.533 ± 0.004°
• Cell volume: 1731.5 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes