Information card for entry 2216963

Structure parameters

• Chemical name: Methyl 3-methyl-5-oxo-4-(phenylhydrazono)-4,5-dihydro-1H-pyrazole-1-carbodithioate
• Formula: C12 H12 N4 O S2
• Calculated formula: C12 H12 N4 O S2
• SMILES: S(C(=S)N1N=C(/C(=N/Nc2ccccc2)C1=O)C)C
• Title of publication: Methyl 3-methyl-5-oxo-4-(phenylhydrazono)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbodithioate
• Authors of publication: Liu, Xiao-Lan; Zhao, Yue; Li, Zhi-Gang; Liu, Yong-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o152 - o152
• a: 5.0915 ± 0.0008 Å
• b: 10.9705 ± 0.0016 Å
• c: 11.9398 ± 0.0018 Å
• α: 93.77 ± 0.002°
• β: 97.947 ± 0.002°
• γ: 91.422 ± 0.002°
• Cell volume: 658.69 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes