Information card for entry 2010050

Structure parameters

• Chemical name: [α-(1-methyl-4-trifluoromethylpyrazol-3-yl)-α-(1-methyl-4- trifluoromethylpyrazol-5-yl)]benzyl benzoate
• Formula: C24 H18 F6 N4 O2
• Calculated formula: C24 H18 F6 N4 O2
• SMILES: Cn1nc(c(c1)C(F)(F)F)C(c1n(C)ncc1C(F)(F)F)(c1ccccc1)OC(=O)c1ccccc1
• Title of publication: α,α-Bis(1-methyl-4-trifluoromethyl-5-pyrazolyl)benzyl benzoate and α-(1-methyl-4-trifluoromethyl-3-pyrazolyl)-α-(1-methyl-4-trifluoromethyl-5-pyrazolyl)benzyl benzoate: an investigation into the direction of diazomethane addition to α,α-bis(3,3,3-trifluoropropynyl)benzyl benzoate
• Authors of publication: Barlow, M.G.; Pritchard, R.G.; Tajammal, S.; Tipping, A.E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 1487 - 1490
• a: 9.701 ± 0.003 Å
• b: 26.934 ± 0.007 Å
• c: 8.832 ± 0.002 Å
• α: 94.18 ± 0.02°
• β: 93.37 ± 0.02°
• γ: 85.44 ± 0.02°
• Cell volume: 2291 ± 1.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.0614
• Goodness-of-fit parameter for significantly intense reflections: 3.272
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No