Information card for entry 4127772

Structure parameters

• Formula: C8 H12 N4 O12
• Calculated formula: C8 H12 N4 O12
• SMILES: O(N(=O)=O)CC1C(C(C1CON(=O)=O)CON(=O)=O)CON(=O)=O
• Title of publication: Impact of Stereo- and Regiochemistry on Energetic Materials.
• Authors of publication: Barton, Lisa M.; Edwards, Jacob T.; Johnson, Eric C.; Bukowski, Eric J.; Sausa, Rosario C.; Byrd, Edward F. C.; Orlicki, Joshua A.; Sabatini, Jesse J.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 32
• Pages of publication: 12531 - 12535
• a: 7.6027 ± 0.0004 Å
• b: 9.8312 ± 0.0004 Å
• c: 9.8783 ± 0.0004 Å
• α: 90°
• β: 93.581 ± 0.005°
• γ: 90°
• Cell volume: 736.9 ± 0.06 ų
• Cell temperature: 298 ± 0.1 K
• Ambient diffraction temperature: 298 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No