Information card for entry 4077949

Structure parameters

• Formula: C13 H19 Cl N2 Ni
• Calculated formula: C13 H19 Cl N2 Ni
• SMILES: [Ni]1234(Cl)(=C5N(C=CN5CCCC)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• 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: 13.1632 ± 0.0007 Å
• b: 10.3986 ± 0.0007 Å
• c: 10.5106 ± 0.0005 Å
• α: 90°
• β: 106.876 ± 0.003°
• γ: 90°
• Cell volume: 1376.72 ± 0.14 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: 0.0426
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No