Information card for entry 7002101

Structure parameters

• Formula: C44 H36 N6 Ni O2
• Calculated formula: C44 H36 N6 Ni O2
• SMILES: [Ni]12(=C3N(c4c(N3CC(=O)N1c1ccccc1)cccc4)Cc1ccccc1)=C1N(c3c(N1CC(=O)N2c1ccccc1)cccc3)Cc1ccccc1
• Title of publication: N-donor functionalized N-heterocyclic carbene nickel(II) complexes in the Kumada coupling
• Authors of publication: Berding, Joris; van Dijkman, Thomas F.; Lutz, Martin; Spek, Anthony L.; Bouwman, Elisabeth
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 6948
• a: 11.3697 ± 0.0002 Å
• b: 16.9361 ± 0.0004 Å
• c: 24.0007 ± 0.0006 Å
• α: 90°
• β: 115.01 ± 0.0013°
• γ: 90°
• Cell volume: 4188.2 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No