Information card for entry 2002947

Structure parameters

• Chemical name: 3,4,5-trimethylpyrazole
• Formula: C6 H10 N2
• Calculated formula: C6 H12 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: 14.1911 ± 0.0009 Å
• b: 8.252 ± 0.0006 Å
• c: 16.7382 ± 0.0019 Å
• α: 90°
• β: 90.696 ± 0.009°
• γ: 90°
• Cell volume: 1960 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.054
• Goodness-of-fit parameter for all reflections: 0.913
• Goodness-of-fit parameter for significantly intense reflections: 0.887
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes