Information card for entry 7052432

Structure parameters

• Formula: C6 H6 N4 O4
• Calculated formula: C6 H6 N4 O4
• SMILES: c1c(N(=O)=O)c(N(=O)=O)cc(c1N)N
• Title of publication: Tuning the synthesis of a dinitroaromatic towards a new trinitroaromatic stabilized energetic material
• Authors of publication: Siri, Olivier; Braunstein, Pierre
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 75
• a: 8.778 ± 0.001 Å
• b: 5.62 ± 0.001 Å
• c: 15.635 ± 0.002 Å
• α: 90°
• β: 98.504 ± 0.005°
• γ: 90°
• Cell volume: 762.83 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No