Information card for entry 2010049

Structure parameters

• Chemical name: [α,α-Bis(1-methyl-4-trifluoromethylpyrazol-3-yl)]benzyl benzoate
• Formula: C24 H18 F6 N4 O2
• Calculated formula: C24 H18 F6 N4 O2
• SMILES: O=C(c1ccccc1)OC(c1n(C)ncc1C(F)(F)F)(c1n(C)ncc1C(F)(F)F)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: 10.503 ± 0.003 Å
• b: 10.268 ± 0.003 Å
• c: 21.75 ± 0.004 Å
• α: 90°
• β: 97.03 ± 0.02°
• γ: 90°
• Cell volume: 2328 ± 1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.036
• Goodness-of-fit parameter for significantly intense reflections: 2.55
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No