Information card for entry 2231989

Structure parameters

• Chemical name: 4-[2-(4-Chlorophenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>- pyrazole-1-carbothioamide
• Formula: C11 H10 Cl N5 O S
• Calculated formula: C11 H10 Cl N5 O S
• SMILES: S=C(N1N=C(C(=N\Nc2ccc(Cl)cc2)\C1=O)C)N
• Title of publication: 4-[2-(4-Chlorophenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Authors of publication: Fun, Hoong-Kun; Arshad, Suhana; Shetty, Shobhitha; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2740
• a: 25.0899 ± 0.0017 Å
• b: 11.6075 ± 0.0009 Å
• c: 9.0806 ± 0.0006 Å
• α: 90°
• β: 99.516 ± 0.001°
• γ: 90°
• Cell volume: 2608.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes