Information card for entry 8106981

Structure parameters

• Formula: C12 H11 N5 O6
• Calculated formula: C12 H11 N5 O6
• Title of publication: Crystal structure of ethyl-5-amino-1-(2,4-dinitrophenyl)-1H-pyrazole-4-carboxylate, C12H11N5O6
• Authors of publication: Ghorab, Mostafa M.; Alsaid, Mansour S.; Ghabbour, Hazem A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 699 - 701
• a: 10.4031 ± 0.0005 Å
• b: 11.3191 ± 0.0005 Å
• c: 13.254 ± 0.0006 Å
• α: 97.666 ± 0.002°
• β: 102.252 ± 0.002°
• γ: 110.182 ± 0.002°
• Cell volume: 1394.73 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No