Information card for entry 2214534

Structure parameters

• Chemical name: 2-Butylamino-6-chloro-4-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazine
• Formula: C15 H28 Cl N5
• Calculated formula: C15 H28 Cl N5
• SMILES: Clc1nc(nc(n1)NC(C)(C)CC(C)(C)C)NCCCC
• Title of publication: 2-Butylamino-6-chloro-4-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazine
• Authors of publication: Rui-Zhi Wen; Shui-Fang Li; Jiao-Juan Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3367 - o3367
• a: 19.411 ± 0.004 Å
• b: 8.2182 ± 0.0017 Å
• c: 23.245 ± 0.005 Å
• α: 90°
• β: 101.091 ± 0.004°
• γ: 90°
• Cell volume: 3638.9 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0788
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes