Information card for entry 2214138

Structure parameters

• Chemical name: 4-Chloro-6-(piperidin-1-yl)-N^2^-(2,4,4-trimethylpentan-2-yl)- 1,3,5-triazin-2-amine
• Formula: C16 H28 Cl N5
• Calculated formula: C16 H28 Cl N5
• SMILES: Clc1nc(nc(n1)NC(CC(C)(C)C)(C)C)N1CCCCC1
• Title of publication: 4-Chloro-6-(piperidin-1-yl)-<i>N</i>^2^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine
• Authors of publication: Xin-Yu Tang; Fei Wen; Ling Qin; Lei Xu; Yue-Guang Yin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3288 - o3288
• a: 23.603 ± 0.003 Å
• b: 7.9486 ± 0.0012 Å
• c: 19.659 ± 0.003 Å
• α: 90°
• β: 95.818 ± 0.013°
• γ: 90°
• Cell volume: 3669.2 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes