Information card for entry 2005607

Structure parameters

• Chemical name: 1-Methyltetrazole
• Formula: C2 H4 N4
• Calculated formula: C2 H4 N4
• SMILES: Cn1cnnn1
• 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: 5.578 ± 0.002 Å
• b: 6.324 ± 0.002 Å
• c: 10.799 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 380.9 ± 0.3 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.036
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.0817
• Goodness-of-fit parameter for all reflections: 1.138
• Goodness-of-fit parameter for significantly intense reflections: 1.152
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No