Information card for entry 1549036

Structure parameters

• Formula: C4 H7 N3 O9
• Calculated formula: C4 H7 N3 O9
• SMILES: O(N(=O)=O)CC(CON(=O)=O)CON(=O)=O
• Title of publication: Examining the chemical and structural properties that influence the sensitivity of energetic nitrate esters.
• Authors of publication: Manner, Virginia W.; Cawkwell, Marc J.; Kober, Edward M.; Myers, Thomas W.; Brown, Geoff W.; Tian, Hongzhao; Snyder, Christopher J.; Perriot, Romain; Preston, Daniel N.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 3649 - 3663
• a: 7.6451 ± 0.0014 Å
• b: 7.8238 ± 0.0017 Å
• c: 8.9723 ± 0.0015 Å
• α: 100.557 ± 0.019°
• β: 96.753 ± 0.019°
• γ: 114.76 ± 0.014°
• Cell volume: 467.59 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No