Information card for entry 4064545

Structure parameters

• Common name: (Rucaphos)Ni(C4H7)Cl, 25 in manuscript
• Formula: C51 H47 Cl Ni P2
• Calculated formula: C51 H47 Cl Ni P2
• SMILES: [Ni]123(Cl)([P](c4cccc5C6CCC(c45)c4c([P]1(c1ccccc1)c1ccccc1)cccc64)(c1ccccc1)c1ccccc1)[CH2]=[CH]2C3C.Cc1ccccc1
• 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: 10.0032 ± 0.0001 Å
• b: 11.0104 ± 0.0004 Å
• c: 19.3264 ± 0.0006 Å
• α: 76.469 ± 0.002°
• β: 87.728 ± 0.002°
• γ: 89.092 ± 0.002°
• Cell volume: 2067.84 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1505
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No