Information card for entry 8105986

Structure parameters

• Formula: C5 H7 N3 O4
• Calculated formula: C5 H7 N3 O4
• Title of publication: The cocrystal structure of 4-nitropyrazole — acetic acid (1/1), C5H7N3O4
• Authors of publication: Yunzhang, Liu; Lizhen, Chen; Jianlong, Wang; Luyao, Zhang; Jian, Ruan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 6
• Pages of publication: 1221 - 1222
• a: 5.1166 ± 0.0012 Å
• b: 8.711 ± 0.002 Å
• c: 8.744 ± 0.002 Å
• α: 103.169 ± 0.007°
• β: 90.454 ± 0.006°
• γ: 96.121 ± 0.007°
• Cell volume: 377.1 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1383
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No