Information card for entry 2019668

Structure parameters

• Common name: Dicapthon
• Chemical name: 2-Chloro-4-nitrophenyl dimethyl phosphorothioate
• Formula: C8 H9 Cl N O5 P S
• Calculated formula: C8 H9 Cl N O5 P S
• SMILES: Clc1c(OP(=S)(OC)OC)ccc(N(=O)=O)c1
• Title of publication: Two organophosphorus pesticides: methyl parathion and dicapthon
• Authors of publication: Baughman, Russell G.; Hall, Gabriel B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 975 - 977
• a: 10.9108 ± 0.0014 Å
• b: 17.0968 ± 0.0019 Å
• c: 6.894 ± 0.0006 Å
• α: 90°
• β: 101.65 ± 0.05°
• γ: 90°
• Cell volume: 1259.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes