Information card for entry 4068732

Structure parameters

• Formula: C20 H22 Br2 N4 Ni
• Calculated formula: C20 H22 Br2 N4 Ni
• SMILES: Br[Ni]1(Br)=C2N(C3=C(N2CCCCN2C=1N(c1c2cccc1)C)cccc3)C
• 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: 10.00749 ± 0.00019 Å
• b: 14.1631 ± 0.0002 Å
• c: 15.0239 ± 0.0002 Å
• α: 90°
• β: 106.392 ± 0.001°
• γ: 90°
• Cell volume: 2042.89 ± 0.06 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: 0.0686
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No