Information card for entry 2224057

Structure parameters

• Chemical name: (5<i>Z</i>,7<i>Z</i>)-6,8-Dimethyl-9<i>H</i>- tetrazolo[1,5-<i>b</i>][1,2,4]triazepine
• Formula: C6 H8 N6
• Calculated formula: C6 H8 N6
• SMILES: n12nnnc2[nH]c(cc(n1)C)C
• Title of publication: (5<i>Z</i>,7<i>Z</i>)-6,8-Dimethyl-9<i>H</i>-tetrazolo[1,5-<i>b</i>][1,2,4]triazepine
• Authors of publication: He, Chun-Lin; Du, Zhi-Ming; Tang, Zheng-Qiang; Cong, Xiao-Min; Meng, Ling-Qiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2894
• a: 3.9184 ± 0.0008 Å
• b: 13.584 ± 0.003 Å
• c: 13.767 ± 0.003 Å
• α: 90°
• β: 96.274 ± 0.003°
• γ: 90°
• Cell volume: 728.4 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes