Information card for entry 2215503

Structure parameters

• Chemical name: N^2^-Benzyl-6-chloro-N^4^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine- 2,4-diamine
• Formula: C18 H26 Cl N5
• Calculated formula: C18 H26 Cl N5
• SMILES: Clc1nc(NCc2ccccc2)nc(n1)NC(CC(C)(C)C)(C)C
• Title of publication: <i>N</i>^2^-Benzyl-6-chloro-<i>N</i>^4^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine
• Authors of publication: Cui, Jian-Lan; Cai, Jian-Bo; Deng, Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3968 - o3968
• a: 8.0987 ± 0.0016 Å
• b: 20.811 ± 0.004 Å
• c: 23.984 ± 0.005 Å
• α: 105.36 ± 0.03°
• β: 96.33 ± 0.03°
• γ: 96.46 ± 0.03°
• Cell volume: 3831.6 ± 1.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes