Information card for entry 7238010

Structure parameters

• Chemical name: 2-chloro-9H-thioxanthen-9-one
• Formula: C13 H7 Cl O S
• Calculated formula: C13 H7 Cl O S
• 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: 3.8774 ± 0.0003 Å
• b: 7.2116 ± 0.0006 Å
• c: 19.1149 ± 0.0014 Å
• α: 88.416 ± 0.006°
• β: 88.918 ± 0.006°
• γ: 82.032 ± 0.006°
• Cell volume: 529.07 ± 0.07 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No