Information card for entry 2241701

Structure parameters

• Chemical name: 1<i>H</i>-Pyrazol-2-ium 2,4,6-trinitrophenolate 1<i>H</i>-pyrazole
• Formula: C12 H11 N7 O7
• Calculated formula: C12 H11 N7 O7
• Title of publication: Hydrogen bonding in the crystal structure of the molecular salt of pyrazole‒pyrazolium picrate
• Authors of publication: Su, Ping; Song, Xue-gang; Sun, Ren-qiang; Xu, Xing-man
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 861 - 863
• a: 4.2447 ± 0.0014 Å
• b: 16.95 ± 0.005 Å
• c: 21.839 ± 0.007 Å
• α: 90°
• β: 92.029 ± 0.006°
• γ: 90°
• Cell volume: 1570.3 ± 0.9 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: 0.1087
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes