Information card for entry 4102662

Structure parameters

• Formula: C27 H54 F3 N4 Na Zn
• Calculated formula: C27 H54 F3 N4 Na Zn
• SMILES: C(C)(C)([Zn](c1c(C(F)(F)F)cccc1)C(C)(C)C)C.C[N]1(C)CC[N](C)(C)[Na]21[N](C)(C)CC[N]2(C)C
• Title of publication: Structural Basis for Regioisomerization in the Alkali-Metal-Mediated Zincation (AMMZn) of Trifluoromethyl Benzene by Isolation of Kinetic and Thermodynamic Intermediates
• Authors of publication: David R. Armstrong; Victoria L. Blair; William Clegg; Sophie H. Dale; Joaquin Garcia-Alvarez; Gordon W. Honeyman; Eva Hevia; Robert E. Mulvey; Luca Russo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9480 - 9487
• a: 10.4379 ± 0.0004 Å
• b: 10.592 ± 0.0004 Å
• c: 17.3032 ± 0.0007 Å
• α: 88.91 ± 0.003°
• β: 89.721 ± 0.003°
• γ: 60.559 ± 0.002°
• Cell volume: 1665.65 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No