Information card for entry 7247694

Structure parameters

• Formula: C3 N5 O6
• Calculated formula: C3 N5 O6
• SMILES: O=N(=O)c1[nH]nc(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: 19.3994 ± 0.0012 Å
• b: 7.5957 ± 0.0008 Å
• c: 14.5289 ± 0.0016 Å
• α: 90°
• β: 127.637 ± 0.003°
• γ: 90°
• Cell volume: 1695.3 ± 0.3 ų
• Cell temperature: 298.4 K
• Ambient diffraction temperature: 298.4 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No