Information card for entry 2228288

Structure parameters

• Chemical name: (<i>E</i>)-1-[1-(4-Chlorophenyl)ethyl]-3,5-dimethyl-<i>N</i>-nitro-1,3,5- triazinan-2-imine
• Formula: C13 H18 Cl N5 O2
• Calculated formula: C13 H18 Cl N5 O2
• SMILES: Clc1ccc(cc1)C(N1C(N(CN(C1)C)C)=NN(=O)=O)C
• Title of publication: (<i>E</i>)-1-[1-(4-Chlorophenyl)ethyl]-3,5-dimethyl-<i>N</i>-nitro-1,3,5-triazinan-2-imine
• Authors of publication: Su, Huai-gang; Xu, Liang-zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3201
• a: 7.2483 ± 0.0014 Å
• b: 29.568 ± 0.006 Å
• c: 7.2306 ± 0.0014 Å
• α: 90°
• β: 108.75 ± 0.03°
• γ: 90°
• Cell volume: 1467.4 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes