Information card for entry 4120543

Structure parameters

• Common name: HARTWIG36
• Chemical name: hartwig36
• Formula: C36 H28 Cu2 N6 O4 S2
• Calculated formula: C36 H28 Cu2 N6 O4 S2
• SMILES: c12c3c4ccc1ccc[n]2[Cu]1([n]2c5c6c(ccc5ccc2)ccc[n]16)[n]3ccc4.N(S(=O)(=O)c1ccccc1)[Cu]NS(=O)(=O)c1ccccc1
• Title of publication: Copper-catalyzed intermolecular amidation and imidation of unactivated alkanes.
• Authors of publication: Tran, Ba L.; Li, Bijie; Driess, Matthias; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 6
• Pages of publication: 2555 - 2563
• a: 22.361 ± 0.0013 Å
• b: 11.0125 ± 0.0006 Å
• c: 13.8061 ± 0.0007 Å
• α: 90°
• β: 104.314 ± 0.002°
• γ: 90°
• Cell volume: 3294.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No