Information card for entry 4068730

Structure parameters

• Formula: C20 H22 Br2 Cl2 N4 Ni
• Calculated formula: C20 H22 Br2 Cl2 N4 Ni
• SMILES: Br[Ni]1(Br)=C2N(C)C3=C(N2CCCN2C=1N(C)c1c2cccc1)cccc3.ClCCl
• Title of publication: Synthesis of Novel Chelating Benzimidazole-Based Carbenes and Their Nickel(II) Complexes: Activity in the Kumada Coupling Reaction
• Authors of publication: Berding, Joris; Lutz, Martin; Spek, Anthony L.; Bouwman, Elisabeth
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1845
• a: 10.885 ± 0.002 Å
• b: 19.126 ± 0.004 Å
• c: 15.216 ± 0.003 Å
• α: 90°
• β: 133.513 ± 0.004°
• γ: 90°
• Cell volume: 2297.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0849
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No