Information card for entry 7703657

Structure parameters

• Formula: C4 H6 N6 O6
• Calculated formula: C4 H6 N6 O6
• Title of publication: New pyrazole energetic materials and their energetic salts: combining the dinitromethyl group with nitropyrazole.
• Authors of publication: Lei, Caijin; Yang, Hongwei; Cheng, Guangbin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 1660 - 1667
• a: 7.1753 ± 0.0003 Å
• b: 14.9458 ± 0.0006 Å
• c: 15.9277 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1708.1 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No