Information card for entry 1554497

Structure parameters

• Formula: C18 H12 Cl3 O P S3
• Calculated formula: C18 H12 Cl3 O P S3
• SMILES: S(P(=O)(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1)c1ccc(Cl)cc1
• Title of publication: Visible-light-mediated direct synthesis of phosphorotrithioates as potent anti-inflammatory agents from white phosphorus
• Authors of publication: Lu, Guozhang; Chen, Jun; Huangfu, Xinlei; Li, Xueyan; Fang, Meijuan; Tang, Guo; Zhao, Yufen
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 190
• a: 12.268 ± 0.002 Å
• b: 8.6753 ± 0.0017 Å
• c: 37.965 ± 0.007 Å
• α: 90°
• β: 92.878 ± 0.003°
• γ: 90°
• Cell volume: 4035.5 ± 1.3 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No