Information card for entry 2209050

Structure parameters

• Chemical name: 1,5-Dimethy-4-[(2-nitrobenzylidene)amino]-2-phenyl-1H-pyrazol-3(4H)-one
• Formula: C18 H16 N4 O3
• Calculated formula: C18 H16 N4 O3
• SMILES: O=C1N(N(C(=C1/N=C/c1ccccc1N(=O)=O)C)C)c1ccccc1
• Title of publication: 1,5-Dimethy-4-[(2-nitrobenzylidene)amino]-2-phenyl-1<i>H</i>-pyrazol-3(4<i>H</i>)-one
• Authors of publication: Li, Zong-Xiao; Zhang, Xin-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1738 - o1739
• a: 6.886 ± 0.001 Å
• b: 13.382 ± 0.001 Å
• c: 17.872 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1646.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes