Information card for entry 2002946

Structure parameters

• Chemical name: 4,5-dimethylpyrazole
• Formula: C5 H8 N2
• Calculated formula: C5 H8 N2
• Title of publication: 3(5),4-Dimethyl- and 3,4,5-trimethylpyrazole at 200K. X-ray crystallography and quantum-chemical analysis
• Authors of publication: Infantes, L.; Foces-Foces, C.; Elguero,J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 441 - 447
• a: 14.417 ± 0.001 Å
• b: 12.02 ± 0.001 Å
• c: 12.042 ± 0.001 Å
• α: 119.99 ± 0.007°
• β: 105.991 ± 0.007°
• γ: 87.224 ± 0.01°
• Cell volume: 1727.4 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for all reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.092
• Goodness-of-fit parameter for all reflections: 0.856
• Goodness-of-fit parameter for significantly intense reflections: 0.848
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No