Information card for entry 2232276

Structure parameters

• Chemical name: Diphenyl chlorothiophosphonate
• Formula: C12 H10 Cl O2 P S
• Calculated formula: C12 H10 Cl O2 P S
• SMILES: c1(ccccc1)OP(=S)(Cl)Oc1ccccc1
• Title of publication: Diphenyl chlorothiophosphonate
• Authors of publication: Zhang, Yan-Fei; Zhao, Pei-Hua; Liu, Jun-Jie; Zhao, Gui-Zhe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2861
• a: 14.9779 ± 0.0018 Å
• b: 7.3709 ± 0.001 Å
• c: 5.8157 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 642.06 ± 0.16 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes