Information card for entry 7714734

Structure parameters

• Formula: C22 H26 N2 Ni O2 S
• Calculated formula: C22 H26 N2 Ni O2 S
• SMILES: [Ni]12345(OC(=O)[C@@H](N6C=1N(C=C6)c1c(cc(cc1C)C)C)CCSC)[cH]1[cH]5[cH]4[cH]3[cH]21
• 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: 9.5632 ± 0.0003 Å
• b: 14.2948 ± 0.0005 Å
• c: 16.1641 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2209.7 ± 0.13 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No