Information card for entry 1529344

Structure parameters

• Formula: C13 H18 Br O6 P S
• Calculated formula: C13 H18 Br O6 P S
• SMILES: Brc1ccc(C(=O)C(S(=O)(=O)C)P(=O)(OCC)OCC)cc1
• Title of publication: Molecular Structures of Isomeric Ortho, Meta, and Para Bromo-Substituted α-Methylsulfonyl-α-diethoxyphosphoryl Acetophenones by X-ray and DFT Molecular Orbital Calculations.
• Authors of publication: Rodrigues, Alessandro; Olivato, Paulo R.; Zukerman-Schpector, Julio; Maganhi, Stella H.; Reis, Adriana K. C. A.; Tiekink, Edward R. T.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 32
• Pages of publication: 8714 - 8723
• a: 12.3376 ± 0.001 Å
• b: 19.514 ± 0.002 Å
• c: 7.6624 ± 0.0009 Å
• α: 90°
• β: 102.727 ± 0.009°
• γ: 90°
• Cell volume: 1799.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1829
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No