Information card for entry 2213727

Structure parameters

• Chemical name: 7-amine
• Formula: C12 H14 N6
• Calculated formula: C12 H14 N6
• SMILES: n1c(nn2c1NC(N=C2N)(C)C)c1ccccc1
• Title of publication: 5,5-Dimethyl-2-phenyl-4,5-dihydro-1,2,4-triazolo[1,5-<i>a</i>][1,3,5]triazin-7-amine
• Authors of publication: Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Dolzhenko, Anna V.; Chui, Wai Keung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2797 - o2797
• a: 9.7224 ± 0.0005 Å
• b: 11.9752 ± 0.0006 Å
• c: 12.4432 ± 0.0006 Å
• α: 112.2 ± 0.001°
• β: 103.737 ± 0.001°
• γ: 104.161 ± 0.001°
• Cell volume: 1209.58 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes