Information card for entry 2214919

Structure parameters

• Chemical name: (1Z,2E)-1-(3,5-Dimethyl-1H-pyrazol-1-yl)-1,2-ethanedione dioxime
• Formula: C7 H10 N4 O2
• Calculated formula: C7 H10 N4 O2
• SMILES: O/N=C/C(n1nc(cc1C)C)=N/O
• Title of publication: (1<i>Z</i>,2<i>E</i>)-1-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)ethane-1,2-dione dioxime
• Authors of publication: Sarıkavaklı, Nursabah; Şahin, Ertan; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3601 - o3601
• a: 9.7598 ± 0.0005 Å
• b: 9.8572 ± 0.0006 Å
• c: 9.814 ± 0.0007 Å
• α: 90°
• β: 104.254 ± 0.003°
• γ: 90°
• Cell volume: 915.08 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.089
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes