Information card for entry 2216449

Structure parameters

• Chemical name: 1-(<i>N</i>-Cyanoguanyl)-3,5-dimethyl-1,2,4-triazole
• Formula: C6 H8 N6
• Calculated formula: C6 H8 N6
• SMILES: n1(nc(nc1C)C)\C(=N\C#N)N
• Title of publication: 1-(<i>N</i>-Cyanoguanyl)-3,5-dimethyl-1,2,4-triazole
• Authors of publication: Xiang-Xia Wu; Zhen-Duo Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4747 - o4747
• a: 19.785 ± 0.006 Å
• b: 7.5085 ± 0.0017 Å
• c: 14.458 ± 0.004 Å
• α: 90°
• β: 132.266 ± 0.004°
• γ: 90°
• Cell volume: 1589.5 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes