Information card for entry 2203361

Structure parameters

• Common name: 3,5-pyrazoledicarboxylic acid diethyl ester
• Chemical name: diethyl 1H-pyrazole-3,5-dicarboxylate
• Formula: C9 H12 N2 O4
• Calculated formula: C9 H12 N2 O4
• SMILES: c1(cc(C(=O)OCC)n[nH]1)C(=O)OCC
• Title of publication: Diethyl 1<i>H</i>-pyrazole-3,5-dicarboxylate
• Authors of publication: Yin, Caixia; Huo, Fangjun; Gao, Fei; Yang, Pin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o320 - o321
• a: 9.184 ± 0.002 Å
• b: 14.147 ± 0.003 Å
• c: 17.302 ± 0.004 Å
• α: 90°
• β: 100.074 ± 0.004°
• γ: 90°
• Cell volume: 2213.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1588
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes