Information card for entry 4125100

Structure parameters

• Formula: C21 H18 Br2 F6 N2 O2
• Calculated formula: C21 H18 Br2 F6 N2 O2
• SMILES: Brc1c(NC(=O)C(F)(F)F)ccc(C(c2cc(Br)c(NC(=O)C(F)(F)F)cc2)C(C)(C)C)c1
• Title of publication: Distal Stereocontrol Using Guanidinylated Peptides as Multifunctional Ligands: Desymmetrization of Diarylmethanes via Ullman Cross-Coupling.
• Authors of publication: Kim, Byoungmoo; Chinn, Alex J.; Fandrick, Daniel R.; Senanayake, Chris H.; Singer, Robert A.; Miller, Scott J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 25
• Pages of publication: 7939 - 7945
• a: 12.3264 ± 0.0017 Å
• b: 13.9962 ± 0.0019 Å
• c: 13.345 ± 0.0018 Å
• α: 90°
• β: 100.34 ± 0.007°
• γ: 90°
• Cell volume: 2264.9 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No