Information card for entry 2009864

Structure parameters

• Chemical name: 3-Carbomethoxy-4-trifluoromethylpyrazole
• Formula: C6.167 H5.167 Cl0.5 F3 N2 O2
• Calculated formula: C6.16667 H5.16667 Cl0.416667 F3 N2 O2
• Title of publication: Hydrogen-bonded trimers of methyl 4-trifluoromethylpyrazole-3-carboxylate solvated by chloroform
• Authors of publication: Beagley, Brian; Farnworth, Kevin J.; Moss, Edward T.; Pritchard, Robin G.; Tajammal, Sabiha; Tipping, Anthony E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 1130 - 1132
• a: 22.845 ± 0.004 Å
• b: 8.79 ± 0.002 Å
• c: 27.948 ± 0.003 Å
• α: 90°
• β: 108.38 ± 0.04°
• γ: 90°
• Cell volume: 5326 ± 2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.049
• Goodness-of-fit parameter for significantly intense reflections: 2.09
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No