Information card for entry 2233603

Structure parameters

• Common name: bis(2,4-dinitrophenyl)-4-nitropyrazole
• Chemical name: 3,5-Bis(2,4-dinitrophenyl)-4-nitro-1<i>H</i>-pyrazole acetone monosolvate
• Formula: C18 H13 N7 O11
• Calculated formula: C18 H13 N7 O11
• SMILES: O=N(=O)c1c(n[nH]c1c1c(N(=O)=O)cc(N(=O)=O)cc1)c1c(N(=O)=O)cc(N(=O)=O)cc1.O=C(C)C
• Title of publication: 3,5-Bis(2,4-dinitrophenyl)-4-nitro-1<i>H</i>-pyrazole acetone monosolvate
• Authors of publication: Mathivathanan, Logesh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o411
• a: 14.886 ± 0.01 Å
• b: 7.678 ± 0.005 Å
• c: 19.801 ± 0.013 Å
• α: 90°
• β: 104.944 ± 0.009°
• γ: 90°
• Cell volume: 2187 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1195
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes