Information card for entry 2300573

Structure parameters

• Formula: C11 H10 O2 S
• Calculated formula: C11 H10 O2 S
• SMILES: S(=C1C(=O)c2c(C1=O)cccc2)(C)C
• Title of publication: An empirical correction for the influence of low-energy contamination
• Authors of publication: Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 6
• Pages of publication: 1907 - 1913
• a: 5.9633 ± 0.0001 Å
• b: 9.0417 ± 0.0002 Å
• c: 18.4007 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 992.14 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes