Information card for entry 2242736

Structure parameters

• Chemical name: 1-Phenyl-1<i>H</i>-pyrazole-3,4-dicarboxylic acid
• Formula: C11 H8 N2 O4
• Calculated formula: C11 H8 N2 O4
• SMILES: n1(nc(c(c1)C(=O)O)C(=O)O)c1ccccc1
• Title of publication: Four 1-aryl-1<i>H</i>-pyrazole-3,4-dicarboxylate derivatives: synthesis, molecular conformation and hydrogen bonding
• Authors of publication: Asma; Kalluraya, Balakrishna; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1783 - 1789
• a: 13.164 ± 0.002 Å
• b: 7.4692 ± 0.0009 Å
• c: 21.173 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2081.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes