Information card for entry 4064542

Structure parameters

• Common name: (Rucaphos)NiCl2, 14 in manuscript
• Formula: C40 H32 Cl2 Ni P2
• Calculated formula: C40 H32 Cl2 Ni P2
• SMILES: [Ni]1(Cl)(Cl)[P](c2cccc3C4CCC(c23)c2c([P]1(c1ccccc1)c1ccccc1)cccc42)(c1ccccc1)c1ccccc1
• Title of publication: Highly Efficient Nickel-Catalyzed 2-Methyl-3-butenenitrile Isomerization: Applications and Mechanistic Studies Employing the TTP Ligand Family
• Authors of publication: Tauchert, Michael E.; Warth, Daniel C. M.; Braun, Sebastian M.; Gruber, Irene; Ziesak, Alexandra; Rominger, Frank; Hofmann, Peter
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2790
• a: 16.2756 ± 0.0003 Å
• b: 10.8845 ± 0.0002 Å
• c: 20.0927 ± 0.0004 Å
• α: 90°
• β: 102.29 ± 0.001°
• γ: 90°
• Cell volume: 3477.88 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0797
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No