Information card for entry 4064541

Structure parameters

• Common name: CF3-C5phos, 6d in manuscript
• Formula: C47 H32 F12 P2
• Calculated formula: C47 H32 F12 P2
• SMILES: P(c1cccc2C3[C@H]4[C@@H](C(c12)c1c(P(c2ccc(cc2)C(F)(F)F)c2ccc(cc2)C(F)(F)F)cccc31)CCC4)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F.P(c1cccc2C3[C@@H]4[C@H](C(c12)c1c(P(c2ccc(cc2)C(F)(F)F)c2ccc(cc2)C(F)(F)F)cccc31)CCC4)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
• 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: 12.301 ± 0.002 Å
• b: 13.431 ± 0.002 Å
• c: 13.879 ± 0.002 Å
• α: 62.547 ± 0.003°
• β: 88.51 ± 0.003°
• γ: 86.32 ± 0.003°
• Cell volume: 2030.6 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No