Information card for entry 7109265

Structure parameters

• Formula: C32 H32 Cu2 I4 O12
• Calculated formula: C32 H32 Cu2 I4 O12
• SMILES: C1(c2c(cccc2)I)=[O][Cu]234([O]=C(c5c(I)cccc5)O[Cu]4(O1)([O]=C(c1c(cccc1)I)O2)([O]=C(c1c(I)cccc1)O3)[OH]C)[OH]C.OC.OC
• Title of publication: CuCl-catalyzed ortho trifluoromethylation of arenes and heteroarenes with a pivalamido directing group
• Authors of publication: Shangjun Cai; Chao Chen; Zelin Sun; Chanjuan Xi
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4552
• a: 9.136 ± 0.003 Å
• b: 10.351 ± 0.004 Å
• c: 11.044 ± 0.004 Å
• α: 87.89 ± 0.03°
• β: 73.9 ± 0.02°
• γ: 78.59 ± 0.02°
• Cell volume: 983.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No