Information card for entry 2101229

Structure parameters

• Formula: C3 H3 N3 O2
• Calculated formula: C3 H4 N3 O2
• 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: 9.8831 ± 0.0007 Å
• b: 9.6688 ± 0.0007 Å
• c: 8.3417 ± 0.0004 Å
• α: 81.139 ± 0.004°
• β: 100.076 ± 0.004°
• γ: 105.966 ± 0.006°
• Cell volume: 749.81 ± 0.09 ų
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No