Information card for entry 2229429

Structure parameters

• Chemical name: <i>S</i>-(5-methoxy-2-oxo-2,3-dihydro-1,3,4-thiadiazol-3-yl)methyl <i>O</i>,<i>O</i>-dimethyl phosphorodithioate
• Formula: C6 H11 N2 O4 P S3
• Calculated formula: C6 H11 N2 O4 P S3
• SMILES: P(=S)(SCN1N=C(SC1=O)OC)(OC)OC
• Title of publication: Methidathion: <i>S</i>-(5-methoxy-2-oxo-2,3-dihydro-1,3,4-thiadiazol-3-yl)methyl <i>O</i>,<i>O</i>-dimethyl phosphorodithioate
• Authors of publication: Kim, Hyunjee; Shin, Yong Woon; Park, Ki-Min; Kim, Jineun; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o653
• a: 12.3944 ± 0.0002 Å
• b: 10.8056 ± 0.0001 Å
• c: 19.3631 ± 0.0003 Å
• α: 90°
• β: 102.815 ± 0.001°
• γ: 90°
• Cell volume: 2528.68 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes