Information card for entry 7048121

Structure parameters

• Formula: C21 H27 F6 N2 Ni P S
• Calculated formula: C21 H27 F6 N2 Ni P S
• Title of publication: Synthesis, characterization, and catalytic application in aldehyde hydrosilylation of half-sandwich nickel complexes bearing (κ¹-C)- and hemilabile (κ²-C,S)-thioether-functionalised NHC ligands.
• Authors of publication: Ulm, Franck; Poblador-Bahamonde, Amalia I; Choppin, Sabine; Bellemin-Laponnaz, Stéphane; Chetcuti, Michael J.; Achard, Thierry; Ritleng, Vincent
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 47
• Pages of publication: 17134 - 17145
• a: 9.2425 ± 0.0002 Å
• b: 15.5464 ± 0.0004 Å
• c: 16.5839 ± 0.0005 Å
• α: 90°
• β: 95.409 ± 0.001°
• γ: 90°
• Cell volume: 2372.29 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No