Information card for entry 7714730

Structure parameters

• Formula: C23 H28 N2 Ni O2
• Calculated formula: C23 H28 N2 Ni O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Ni]12345=C2N([C@H](C(=O)O1)[C@H](CC)C)C=CN2c1c(cc(cc1C)C)C
• 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: 9.4289 ± 0.0005 Å
• b: 13.1499 ± 0.0006 Å
• c: 17.094 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2119.47 ± 0.19 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No