Information card for entry 4064543

Structure parameters

• Common name: (Rucaphos)Ni(C4H7)CN, 16a in manuscript
• Formula: C53 H55 N Ni O2 P2
• Calculated formula: C53 H55 N Ni O2 P2
• SMILES: [Ni]123([P](c4cccc5C6CCC(c45)c4c([P]1(c1ccccc1)c1ccccc1)cccc64)(c1ccccc1)c1ccccc1)(C[CH]2=[CH]3C)C#N.O1CCCC1.O1CCCC1
• 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: 33.9156 ± 0.0005 Å
• b: 13.0276 ± 0.0002 Å
• c: 25.7532 ± 0.0001 Å
• α: 90°
• β: 129.098 ± 0.001°
• γ: 90°
• Cell volume: 8830.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1054
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No