Information card for entry 2010642

Structure parameters

• Chemical name: 1-methyl-4-nitropyrazole
• Formula: C4 H5 N3 O2
• Calculated formula: C4 H5 N3 O2
• SMILES: n1(ncc(c1)N(=O)=O)C
• Title of publication: Weak C‒H···O and C‒H···N interactions in nitropyrazoles
• Authors of publication: Foces-Foces, C.; Jagerovic, N.; Elguero, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 215 - 218
• a: 7.4197 ± 0.0008 Å
• b: 10.1803 ± 0.0015 Å
• c: 8.3529 ± 0.001 Å
• α: 90°
• β: 112.924 ± 0.008°
• γ: 90°
• Cell volume: 581.1 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.081
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections: 0.998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes