Information card for entry 2237516

Structure parameters

• Chemical name: 2-Nitro-1,3-dinitrooxypropane
• Formula: C3 H5 N3 O8
• Calculated formula: C3 H5 N3 O8
• SMILES: C(CON(=O)=O)(N(=O)=O)CON(=O)=O
• Title of publication: 2-Nitro-1,3-dinitrooxypropane
• Authors of publication: Breiner, Megan M.; Chavez, David E.; Parrish, Damon A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o384
• a: 14.046 ± 0.005 Å
• b: 9.607 ± 0.005 Å
• c: 5.903 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 796.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0828
• 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