Information card for entry 1556874

Structure parameters

• Formula: C48 H54 Cu F12 N6 O2 P2
• Calculated formula: C48 H54 Cu F12 N6 O2 P2
• SMILES: C1(=[NH][Cu]2([N](=C(c3ccccc3)N1)c1ccccc1)[NH]=C(NC(=[N]2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CCOCC.O(CC)CC
• Title of publication: Mechanistic insights into copper-catalyzed aerobic oxidative coupling of N‒N bonds
• Authors of publication: Ryan, Michael C.; Kim, Yeon Jung; Gerken, James B.; Wang, Fei; Aristov, Michael M.; Martinelli, Joseph R.; Stahl, Shannon S.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1170 - 1175
• a: 21.313 ± 0.006 Å
• b: 9.951 ± 0.003 Å
• c: 24.687 ± 0.006 Å
• α: 90°
• β: 107.778 ± 0.011°
• γ: 90°
• Cell volume: 4986 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No