Information card for entry 2234247

Structure parameters

• Chemical name: 3,5-Dimethyl-1-(4-nitrophenyl)-1<i>H</i>-pyrazole
• Formula: C11 H11 N3 O2
• Calculated formula: C11 H11 N3 O2
• SMILES: O=N(=O)c1ccc(n2nc(cc2C)C)cc1
• Title of publication: 3,5-Dimethyl-1-(4-nitrophenyl)-1<i>H</i>-pyrazole
• Authors of publication: Tiekink, Edward R. T.; Wardell, Solange M. S. V.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1018
• a: 21.3909 ± 0.0013 Å
• b: 3.8653 ± 0.0002 Å
• c: 12.4514 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1029.51 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes