Information card for entry 8104750

Structure parameters

• Common name: thioxanthen-9-one-10,10-dioxide
• Chemical name: thioxanthen-9-one-10,10-dioxide
• Formula: C13 H8 O3 S
• Calculated formula: C13 H8 O3 S
• Title of publication: The crystal structure of thioxanthen-9-one-10,10-dioxide, C13H8O3S – a second polymorph
• Authors of publication: Hosten, Eric C.; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 3
• Pages of publication: 503 - 505
• a: 9.7499 ± 0.0003 Å
• b: 12.9758 ± 0.0004 Å
• c: 8.2681 ± 0.0003 Å
• α: 90°
• β: 103.784 ± 0.002°
• γ: 90°
• Cell volume: 1015.9 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No