Information card for entry 4335488

Structure parameters

• Formula: C39 H50 I2 Ni O4 P2
• Calculated formula: C39 H50 I2 Ni O4 P2
• SMILES: C1C(CC)(C[P]([Ni]([P]1(c1ccccc1OCC)c1ccccc1OCC)(I)I)(c1ccccc1OCC)c1ccccc1OCC)CC
• 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: 20.816 ± 0.002 Å
• b: 11.32 ± 0.001 Å
• c: 17.623 ± 0.002 Å
• α: 90°
• β: 100.13 ± 0.01°
• γ: 90°
• Cell volume: 4087.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No