Information card for entry 4134783

Structure parameters

• Chemical name: Tetrabutylammonium [N,N'-Bis(2,6-diisopropylphenyl)- 2,6-pyridinedicarboxamido] copper bromide
• Formula: C55 H89 Br Cu N4 O4
• Calculated formula: C55 H89 Br Cu N4 O4
• SMILES: Br[Cu]12[n]3c(cccc3C(=O)N1c1c(cccc1C(C)C)C(C)C)C(=O)N2c1c(cccc1C(C)C)C(C)C.O1CCCC1.O1CCCC1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: C(sp³)-H Fluorination with a Copper(II)/(III) Redox Couple.
• Authors of publication: Bower, Jamey K.; Cypcar, Andrew D.; Henriquez, Brenda; Stieber, S Chantal E; Zhang, Shiyu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 10.2228 ± 0.0004 Å
• b: 26.7001 ± 0.001 Å
• c: 20.482 ± 0.0008 Å
• α: 90°
• β: 101.079 ± 0.002°
• γ: 90°
• Cell volume: 5486.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.049
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No