Information card for entry 7131401

Structure parameters

• Formula: C5 H6 N8 O6
• Calculated formula: C5 H6 N8 O6
• SMILES: o1c(N)[nH+]nc1c1nc([nH]n1)C(=N([O-])=O)N(=O)=O.O
• Title of publication: High-performing, insensitive and thermally stable energetic materials from zwitterionic <i>gem</i>-dinitromethyl substituted C-C bonded 1,2,4-triazole and 1,3,4-oxadiazole.
• Authors of publication: Yadav, Abhishek Kumar; Jujam, Manojkumar; Ghule, Vikas D.; Dharavath, Srinivas
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 29
• Pages of publication: 4324 - 4327
• a: 14.4122 ± 0.0014 Å
• b: 12.1358 ± 0.0012 Å
• c: 5.6687 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 991.48 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No