Information card for entry 7238013

Structure parameters

• Chemical name: 2-iodo-9H-thioxanthen-9-one
• Formula: C13 H7 I O S
• Calculated formula: C13 H7 I O S
• SMILES: Ic1ccc2Sc3c(cccc3)C(=O)c2c1
• 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: 4.1712 ± 0.0003 Å
• b: 6.1807 ± 0.0004 Å
• c: 43.775 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1128.56 ± 0.13 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 5
• 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: 0.0647
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No