Information card for entry 1508364

Structure parameters

• Chemical name: 7,7-dimethyl-2-pyridin-4-yl-6,7-dihydro[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-amine
• Formula: C11 H13 N7
• Calculated formula: C11 H13 N7
• SMILES: NC1NC(n2nc(nc2N=1)c1ccncc1)(C)C
• Title of publication: Molecular and Crystal Structure of 7,7-Dimethyl-2-pyridin-4-yl-6,7-dihydro-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-amine [1]
• Authors of publication: Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Dolzhenko, Anna V.; Chui, Wai Keung
• Journal of publication: Crystals
• Year of publication: 2011
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 136 - 144
• a: 7.3326 ± 0.0005 Å
• b: 19.4897 ± 0.0014 Å
• c: 8.6586 ± 0.0006 Å
• α: 90°
• β: 106.069 ± 0.002°
• γ: 90°
• Cell volume: 1189.06 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No