Information card for entry 4102661

Structure parameters

• Formula: C26 H47 F3 N3 Na Zn
• Calculated formula: C26 H47 F3 N3 Na Zn
• SMILES: [F]1C(F)(F)c2c(cccc2)[Zn](C(C)(C)C)[N]2(C(CCCC2(C)C)(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: 18.935 ± 0.004 Å
• b: 10.6904 ± 0.0009 Å
• c: 30.382 ± 0.006 Å
• α: 90°
• β: 103.88 ± 0.02°
• γ: 90°
• Cell volume: 5970.4 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1487
• Residual factor for significantly intense reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No