Information card for entry 2212340

Structure parameters

• Chemical name: 6-Chloro-2-(4-chlorophenoxy)-2-thioxo-4-trichloromethyl-4H-1,3,2- benzodioxaphosphorine
• Formula: C14 H8 Cl5 O3 P S
• Calculated formula: C14 H8 Cl5 O3 P S
• SMILES: P1(=S)(Oc2ccc(Cl)cc2C(O1)C(Cl)(Cl)Cl)Oc1ccc(Cl)cc1
• Title of publication: 6-Chloro-2-(4-chlorophenoxy)-2-thioxo-4-trichloromethyl-4<i>H</i>-1,3,2-benzodioxaphosphorine
• Authors of publication: Krishnaiah, M.; Radha Krishna, J.; Jagadeesh Kumar, N.; Devandranath Reddy, C.; Rao, S. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o731 - o732
• a: 9.4022 ± 0.0009 Å
• b: 10.6065 ± 0.001 Å
• c: 10.6577 ± 0.0009 Å
• α: 100.694 ± 0.01°
• β: 101.516 ± 0.008°
• γ: 112.166 ± 0.01°
• Cell volume: 923.75 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes