Information card for entry 2226974

Structure parameters

• Chemical name: <i>O,O</i>-Dimethyl <i>S</i>-phthalimidomethyl phosphorodithioate
• Formula: C11 H12 N O4 P S2
• Calculated formula: C11 H12 N O4 P S2
• SMILES: S=P(SCN1C(=O)c2ccccc2C1=O)(OC)OC
• Title of publication: Phosmet: <i>O,O</i>-dimethyl <i>S</i>-phthalimidomethyl phosphorodithioate
• Authors of publication: Cheon, Sanghun; Yang, Hojin; Park, Ki-Min; Kim, Tae Ho; Kim, Jineun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2137
• a: 8.3428 ± 0.0018 Å
• b: 8.6014 ± 0.0019 Å
• c: 10.218 ± 0.002 Å
• α: 85.253 ± 0.01°
• β: 81.478 ± 0.01°
• γ: 83.961 ± 0.009°
• Cell volume: 719.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0322
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes