Information card for entry 7002100

Structure parameters

• Formula: C26 H33 N6 Ni O4.5
• Calculated formula: C26 H33 N6 Ni O4.5
• SMILES: [Ni]12(=C3N(C=CN3CC(=O)N1c1ccccc1)C)=C1N(C=CN1CC(=O)N2c1ccccc1)C.OC.OC.O
• 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: 20.7321 ± 0.0003 Å
• b: 8.5908 ± 0.0001 Å
• c: 33.5771 ± 0.0006 Å
• α: 90°
• β: 117.826 ± 0.0008°
• γ: 90°
• Cell volume: 5288.74 ± 0.14 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: 0.0661
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No