Information card for entry 1549035

Structure parameters

• Formula: C3 H6 N3 O10 P
• Calculated formula: C3 H6 N3 O10 P
• SMILES: P(=O)(CON(=O)=O)(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: 12.37 ± 0.003 Å
• b: 8.1257 ± 0.0014 Å
• c: 9.943 ± 0.0018 Å
• α: 90°
• β: 97.638 ± 0.006°
• γ: 90°
• Cell volume: 990.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No