Information card for entry 4064540

Structure parameters

• Common name: OMe-C5phos, 6c in manuscript
• Formula: C47 H44 O4 P2
• Calculated formula: C47 H44 O4 P2
• SMILES: P(c1cccc2C3[C@@H]4[C@H](C(c12)c1c(P(c2ccc(OC)cc2)c2ccc(OC)cc2)cccc31)CCC4)(c1ccc(OC)cc1)c1ccc(OC)cc1.P(c1cccc2C3[C@H]4[C@@H](C(c12)c1c(P(c2ccc(OC)cc2)c2ccc(OC)cc2)cccc31)CCC4)(c1ccc(OC)cc1)c1ccc(OC)cc1
• 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: 12.842 ± 0.0008 Å
• b: 21.6164 ± 0.0014 Å
• c: 14.2048 ± 0.0009 Å
• α: 90°
• β: 96.08 ± 0.002°
• γ: 90°
• Cell volume: 3921 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No