Information card for entry 2101231

Structure parameters

• Formula: C15 H11 N3 O2
• Calculated formula: C15.5 H11.5 N4.5 O3
• Title of publication: The influence of the nitro group on the solid-state structure of 4-nitropyrazoles: the cases of pyrazole, 3,5-dimethylpyrazole, 3,5-di-<i>tert</i>-butylpyrazole and 3,5-diphenylpyrazole. I. Static aspects (crystallography and thermodynamics)
• Authors of publication: Llamas-Saiz, A. L.; Foces-Foces, C.; Cano, F. H.; Jiménez, P.; Laynez, J.; Meutermans, W.; Elguero, J.; Limbach, H.-H.; Aguilar-Parrilla, F.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 746 - 762
• a: 18.1399 ± 0.0016 Å
• b: 12.0814 ± 0.0009 Å
• c: 11.5184 ± 0.0007 Å
• α: 90°
• β: 99.339 ± 0.007°
• γ: 90°
• Cell volume: 2490.9 ± 0.3 ų
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No