Information card for entry 4335491

Structure parameters

• Formula: C35 H44 F6 N Ni O6 P3
• Calculated formula: C35 H44 F6 N Ni O6 P3
• SMILES: [Ni]1([P](CC(C[P]1(c1ccccc1OC)c1ccccc1OC)(C)C)(c1ccccc1OC)c1ccccc1OC)(OC(=O)C)[NH3].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Homogeneous Hydrogenation and Isomerization of 1-Octene Catalyzed by Nickel(II) Complexes with Bidentate Diarylphosphane Ligands
• Authors of publication: Tiddo J. Mooibroek; Erica C. M. Wenker; Wietse Smit; Ilpo Mutikainen; Martin Lutz; Elisabeth Bouwman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 8190 - 8201
• a: 12.8383 ± 0.0003 Å
• b: 13.1291 ± 0.0003 Å
• c: 13.6642 ± 0.0003 Å
• α: 67.872 ± 0.001°
• β: 63.753 ± 0.001°
• γ: 78.577 ± 0.001°
• Cell volume: 1912.18 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No