Information card for entry 1565131

Structure parameters

• Formula: C30 H24 Cl4 Cu N3
• Calculated formula: C30 H24 Cl4 Cu N3
• SMILES: [Cu]1(N(C(=CC(=[N]1c1c(Cl)cccc1Cl)C)C)c1c(Cl)cccc1Cl)[NH]=C(c1ccccc1)c1ccccc1
• 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: 12.8807 ± 0.0005 Å
• b: 15.561 ± 0.0005 Å
• c: 14.8263 ± 0.0006 Å
• α: 90°
• β: 108.036 ± 0.002°
• γ: 90°
• Cell volume: 2825.71 ± 0.19 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: 0.026
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No