Information card for entry 4335490

Structure parameters

• Formula: C33 H38 Cl2 Ni O4 P2
• Calculated formula: C33 H38 Cl2 Ni O4 P2
• SMILES: [Ni]1(Cl)(Cl)[P](CC(C[P]1(c1ccccc1OC)c1ccccc1OC)(C)C)(c1ccccc1OC)c1ccccc1OC
• 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: 14.1806 ± 0.0004 Å
• b: 18.1253 ± 0.0007 Å
• c: 34.5607 ± 0.0012 Å
• α: 90°
• β: 112.339 ± 0.0014°
• γ: 90°
• Cell volume: 8216.4 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0887
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No