Information card for entry 4077947

Structure parameters

• Formula: C26 H37 I N2 Ni
• Calculated formula: C26 H37 I N2 Ni
• SMILES: C1(N(C=CN1CCCC)c1c(cc(cc1C)C)C)=[Ni]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)I
• Title of publication: Synthesis and Catalytic Activity in Suzuki Coupling of Nickel Complexes Bearingn-Butyl- and Triethoxysilylpropyl-Substituted NHC Ligands: Toward the Heterogenization of Molecular Catalysts
• Authors of publication: Oertel, Anna Magdalena; Ritleng, Vincent; Chetcuti, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2829
• a: 12.7615 ± 0.0003 Å
• b: 13.5249 ± 0.0005 Å
• c: 15.9132 ± 0.0006 Å
• α: 90°
• β: 105.607 ± 0.002°
• γ: 90°
• Cell volume: 2645.32 ± 0.16 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: 0.0646
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No