Information card for entry 7238011

Structure parameters

• Chemical name: 9H-thioxanthen-9-one
• Formula: C13 H8 O S
• Calculated formula: C12.4989 H8 O0.4989 S0.4989
• Title of publication: One-dimensional π‒π stacking induces highly efficient pure organic room-temperature phosphorescence and ternary-emission single-molecule white light
• Authors of publication: Wen, Yating; Liu, Haichao; Zhang, Shitong; Gao, Yu; Yan, Yan; Yang, Bing
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 40
• Pages of publication: 12502
• a: 15.6308 ± 0.001 Å
• b: 3.91 ± 0.0002 Å
• c: 15.6582 ± 0.001 Å
• α: 90°
• β: 100.879 ± 0.002°
• γ: 90°
• Cell volume: 939.77 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 4
• 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: 0.0782
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No