Information card for entry 7714735

Structure parameters

• Formula: C36 H44 Cl6 N4 Ni O4
• Calculated formula: C36 H44 Cl6 N4 Ni O4
• SMILES: [Ni]12(OC(=O)[C@@H](N3C=1N(C=C3)c1c(cc(cc1C)C)C)C(C)C)OC(=O)[C@@H](N1C=2N(C=C1)c1c(cc(cc1C)C)C)C(C)C.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Half-sandwich Ni(II) complexes bearing enantiopure bidentate NHC-carboxylate ligands: efficient catalysts for the hydrosilylative reduction of acetophenones.
• Authors of publication: Sanz-Garrido, Jorge; Martin, Avelino; González-Arellano, Camino; Flores, Juan C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 1460 - 1468
• a: 10.7822 ± 0.0004 Å
• b: 17.9182 ± 0.0005 Å
• c: 11.2267 ± 0.0004 Å
• α: 90°
• β: 107.076 ± 0.001°
• γ: 90°
• Cell volume: 2073.35 ± 0.12 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No