Information card for entry 7247691

Structure parameters

• Formula: C3 H N5 O6
• Calculated formula: C3 H N5 O6
• SMILES: O=N(=O)c1n[nH]c(N(=O)=O)c1N(=O)=O
• Title of publication: High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1<i>H</i>-pyrazole.
• Authors of publication: Atceken, Nurunnisa; Hemingway, Jack; Bull, Craig L.; Liu, Xiaojiao; Michalchuk, Adam A. L.; Konar, Sumit; Morrison, Carole A.; Pulham, Colin R.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 46
• Pages of publication: 31646 - 31654
• a: 14.6452 ± 0.001 Å
• b: 7.9546 ± 0.0007 Å
• c: 16.7946 ± 0.0009 Å
• α: 90°
• β: 92.018 ± 0.004°
• γ: 90°
• Cell volume: 1955.3 ± 0.2 ų
• Cell temperature: 298.4 K
• Ambient diffraction temperature: 298.4 K
• Number of distinct elements: 4
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No