Information card for entry 1565128

Structure parameters

• Formula: C40 H48 Cu N3 O
• Calculated formula: C40 H48 Cu N3 O
• SMILES: [Cu]1(N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)[NH]=C(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Direct metal-carbon bonding in symmetric bis(C-H) agostic Nickel(I) complexes
• Authors of publication: He, Weiying; Beattie, D. Dawson; Zhou, Hao; Bowes, Eric G.; Schafer, Laurel L.; Love, Jennifer; Kennepohl, Pierre
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 11.7832 ± 0.0011 Å
• b: 12.9552 ± 0.0012 Å
• c: 22.918 ± 0.002 Å
• α: 90°
• β: 94.78 ± 0.003°
• γ: 90°
• Cell volume: 3486.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0626
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No