Information card for entry 7105120

Structure parameters

• Common name: (propane-1,2,3-triyl)trinitramide
• Chemical name: (propane-1,2,3-triyl)trinitramide
• Formula: C3 H8 N6 O6
• Calculated formula: C3 H8 N6 O6
• SMILES: C(CNN(=O)=O)(CNN(=O)=O)NN(=O)=O
• Title of publication: Polynitramino compounds outperform PETN.
• Authors of publication: Joo, Young-Hyuk; Shreeve, Jean'ne M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 46
• Journal issue: 1
• Pages of publication: 142 - 144
• a: 6.7812 ± 0.0007 Å
• b: 13.9258 ± 0.0013 Å
• c: 8.9932 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 849.26 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No