Information card for entry 2209833

Structure parameters

• Chemical name: diethyl 1H-pyrazole-3,5-dicarboxylate 0.33-hydrate
• Formula: C9 H12.67 N2 O4.33
• Calculated formula: C9 H12.6667 N2 O4.33333
• Title of publication: Supramolecular assembly of diethyl 1<i>H</i>-pyrazole-3,5-dicarboxylate 0.33-hydrate
• Authors of publication: Foces-Foces, Concepción; Rodríguez, Matias L.; Elguero, José
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3351 - o3353
• a: 16.341 ± 0.0014 Å
• b: 16.341 ± 0.0014 Å
• c: 88.12 ± 0.06 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20378 ± 14 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.2229
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes