Information card for entry 2209816

Structure parameters

• Chemical name: 1-(5,6-Dimethyl-1,2,4-triazin-3-yl)-2-methyl-1H-benzimidazole
• Formula: C13 H13 N5
• Calculated formula: C13 H13 N5
• SMILES: n1(c(nc2ccccc12)C)c1nnc(c(n1)C)C
• Title of publication: 1-(5,6-Dimethyl-1,2,4-triazin-3-yl)-2-methyl-1<i>H</i>-benzimidazole
• Authors of publication: Sokolov, Andrey V.; Vologzhanina, Anna V.; Purygin, Petr P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3211 - o3212
• a: 7.412 ± 0.004 Å
• b: 13.163 ± 0.007 Å
• c: 12.499 ± 0.007 Å
• α: 90°
• β: 97.701 ± 0.011°
• γ: 90°
• Cell volume: 1208.5 ± 1.1 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes