Information card for entry 2202160

Structure parameters

• Chemical name: 1,5-Bis(ethylsulfonyl)-pentane
• Formula: C9 H20 O4 S2
• Calculated formula: C9 H20 O4 S2
• SMILES: S(=O)(=O)(CC)CCCCCS(=O)(=O)CC
• Title of publication: 1,5-Bis(ethylsulfonyl)pentane
• Authors of publication: Jian-Rong Li; Yan Zheng; Ya-Bo Xie; Ru-Qiang Zou; Ruo-Hua Zhang; Xian-He Bu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o70 - o71
• a: 5.545 ± 0.002 Å
• b: 8.187 ± 0.003 Å
• c: 13.867 ± 0.005 Å
• α: 96.463 ± 0.006°
• β: 96.731 ± 0.006°
• γ: 91.288 ± 0.006°
• Cell volume: 620.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes