Information card for entry 4077945

Structure parameters

• Formula: C21 H27 I N2 Ni
• Calculated formula: C21 H27 I N2 Ni
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Ni]2345(=C1N(C=CN1c1c(cc(cc1C)C)C)CCCC)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: 8.5246 ± 0.0005 Å
• b: 11.9988 ± 0.0009 Å
• c: 12.1499 ± 0.0009 Å
• α: 102.649 ± 0.004°
• β: 106.289 ± 0.004°
• γ: 109.1 ± 0.004°
• Cell volume: 1058.98 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No