Information card for entry 2213726

Structure parameters

• Chemical name: 7,7-Dimethyl-2-phenyl-6,7-dihydro-1,2,4-triazolo[1,5-<i>a</i>][1,3,5]triazin- 5-amine
• Formula: C12 H14 N6
• Calculated formula: C12 H14 N6
• SMILES: n1c(nn2c1N=C(NC2(C)C)N)c1ccccc1
• Title of publication: 7,7-Dimethyl-2-phenyl-6,7-dihydro-1,2,4-triazolo[1,5-<i>a</i>][1,3,5]triazin-5-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: o2796 - o2796
• a: 9.9667 ± 0.0006 Å
• b: 12.6544 ± 0.0008 Å
• c: 18.9142 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2385.5 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes