Information card for entry 2005606

Structure parameters

• Chemical name: 1-Methyl-1,3,4-triazole
• Formula: C3 H5 N3
• Calculated formula: C3 H5 N3
• SMILES: Cn1cnnc1
• Title of publication: 4-Methyl-1,2,4-triazole and 1-Methyltetrazole
• Authors of publication: Palmer, M. H.; Parsons, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2818 - 2822
• a: 10.933 ± 0.002 Å
• b: 6.4597 ± 0.0014 Å
• c: 5.6849 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 401.49 ± 0.13 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.0896
• Goodness-of-fit parameter for all reflections: 1.124
• Goodness-of-fit parameter for significantly intense reflections: 1.138
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No