Information card for entry 8106839

Structure parameters

• Formula: C12 H20 Cl N5
• Calculated formula: C12 H20 Cl N5
• SMILES: Clc1nc(nc(n1)N(CC)CC)N1CCCCC1
• Title of publication: Crystal structure of 4-chloro-N,N-diethyl-6-(piperidin-1-yl)-1,3,5-triazin-2-amine, C12H20ClN5
• Authors of publication: Ghabbour, Hazem A.; El-Faham, Ayman
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 243 - 245
• a: 8.7253 ± 0.0003 Å
• b: 8.9973 ± 0.0004 Å
• c: 9.3025 ± 0.0004 Å
• α: 90.982 ± 0.002°
• β: 110.76 ± 0.001°
• γ: 94.662 ± 0.002°
• Cell volume: 679.78 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No