Information card for entry 7714732

Structure parameters

• Formula: C21 H24 N2 Ni O2 S
• Calculated formula: C21 H24 N2 Ni O2 S
• SMILES: [Ni]12345(OC(=O)C(N6C=1N(C=C6)c1c(cc(cc1C)C)C)CSC)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 11.3923 ± 0.0007 Å
• b: 11.672 ± 0.0006 Å
• c: 15.6603 ± 0.0007 Å
• α: 90°
• β: 90.693 ± 0.002°
• γ: 90°
• Cell volume: 2082.21 ± 0.19 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No