Information card for entry 4065460

Structure parameters

• Formula: C55 H62 N4 Ni2 O
• Calculated formula: C55 H62 N4 Ni2 O
• SMILES: [Ni]1234(=C5N(C=CN5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)([cH]5[cH]1[cH]2[cH]3[cH]45)CC(=O)C[Ni]1234(=C5N(C=CN5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Double Metalation of Acetone by a Nickel‒NHC Complex: Trapping of an Oxyallyl Ligand at a Dinickel Center
• Authors of publication: Oertel, Anna Magdalena; Ritleng, Vincent; Busiah, Asleche; Veiros, Luis F.; Chetcuti, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 23
• Pages of publication: 6495
• a: 16.231 ± 0.0004 Å
• b: 16.2709 ± 0.0004 Å
• c: 20.3051 ± 0.0005 Å
• α: 90°
• β: 115.83 ± 0.002°
• γ: 90°
• Cell volume: 4826.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No