Information card for entry 2232358

Structure parameters

• Chemical name: 4-[(2,4-Difluorophenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro- 1<i>H</i>-pyrazole-1-carbothioamide
• Formula: C11 H9 F2 N5 O S
• Calculated formula: C11 H9 F2 N5 O S
• SMILES: S=C(N1N=C(C(=N\Nc2ccc(F)cc2F)\C1=O)C)N
• Title of publication: 4-[(2,4-Difluorophenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Authors of publication: Fun, Hoong-Kun; Asik, Safra Izuani Jama; Razak, Ibrahim Abdul; Shetty, Shobhitha; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3116
• a: 7.9003 ± 0.0001 Å
• b: 8.24 ± 0.0001 Å
• c: 10.1378 ± 0.0001 Å
• α: 103.409 ± 0.001°
• β: 99.864 ± 0.001°
• γ: 99.372 ± 0.001°
• Cell volume: 618.184 ± 0.013 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 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: 0.0415
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes