Information card for entry 2219043

Structure parameters

• Chemical name: 1,5-Dimethyl-2-nitroimino-1,3,5-triazinane
• Formula: C5 H11 N5 O2
• Calculated formula: C5 H11 N5 O2
• SMILES: O=N(=O)/N=C1\NCN(C)CN1C
• Title of publication: 1,5-Dimethyl-2-nitroimino-1,3,5-triazinane
• Authors of publication: Zhao, Cong; Yang, Wen-ge; Hu, Yong-hong; Shen, Lei; Lu, Xiu-tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1515
• a: 6.649 ± 0.0013 Å
• b: 30.103 ± 0.006 Å
• c: 8.294 ± 0.0017 Å
• α: 90°
• β: 104.19 ± 0.03°
• γ: 90°
• Cell volume: 1609.4 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes