Information card for entry 2219089

Structure parameters

• Common name: cyclo-trimethylenetrinitramine
• Chemical name: 1,3,5-trinitro-1,3,5-triazacyclohexane
• Formula: C3 H6 N6 O6
• Calculated formula: C3 H6 N6 O6
• SMILES: O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1
• Title of publication: Redetermination of <i>cyclo</i>-trimethylenetrinitramine
• Authors of publication: Hakey, Patrick; Ouellette, Wayne; Zubieta, Jon; Korter, Timothy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1428
• a: 11.4195 ± 0.0008 Å
• b: 10.5861 ± 0.0007 Å
• c: 13.1401 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1588.48 ± 0.19 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes