Information card for entry 2242758

Structure parameters

• Chemical name: 5-Methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
• Formula: C6 H6 N4
• Calculated formula: C6 H6 N4
• SMILES: n1c2n(nc1)ccc(n2)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of 5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
• Authors of publication: Lahmidi, Sanae; Sebbar, Nada Kheira; Hökelek, Tuncer; Chkirate, Karim; Mague, Joel T.; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1833 - 1837
• a: 3.791 ± 0.0002 Å
• b: 18.0092 ± 0.001 Å
• c: 9.0069 ± 0.0005 Å
• α: 90°
• β: 101.704 ± 0.002°
• γ: 90°
• Cell volume: 602.14 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes