Information card for entry 2225595

Structure parameters

• Chemical name: (<i>E</i>)-5-Benzyl-1-methyl-<i>N</i>-nitro-1,3,5-triazinan-2-imine
• Formula: C11 H15 N5 O2
• Calculated formula: C11 H15 N5 O2
• SMILES: O=N(=O)/N=C1\NCN(CN1C)Cc1ccccc1
• Title of publication: (<i>E</i>)-5-Benzyl-1-methyl-<i>N</i>-nitro-1,3,5-triazinan-2-imine
• Authors of publication: Xu, Liang-Zhong; Yin, Rui-Feng; Li, Hong-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o867
• a: 12.293 ± 0.003 Å
• b: 6.7769 ± 0.0014 Å
• c: 14.858 ± 0.003 Å
• α: 90°
• β: 107.36 ± 0.03°
• γ: 90°
• Cell volume: 1181.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes