Information card for entry 7238012

Structure parameters

• Chemical name: 2-bromo-9H-thioxanthen-9-one
• Formula: C13 H0 Br O S
• Calculated formula: C13 Br 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: 3.9237 ± 0.001 Å
• b: 7.2727 ± 0.0019 Å
• c: 19.173 ± 0.005 Å
• α: 88.393 ± 0.004°
• β: 88.616 ± 0.004°
• γ: 82.487 ± 0.004°
• Cell volume: 542.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0837
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No