Information card for entry 4124379

Structure parameters

• Formula: C52 H67 N2 O2 P Zr
• Calculated formula: C52 H67 N2 O2 P Zr
• SMILES: [Zr]1234([P](C)(C)C)(C5(Cc6ccccc6)[N]1(c1c(O2)c(C(C)(C)C)cc(c1)C(C)(C)C)c1ccccc1[N]35c1c(O4)c(C(C)(C)C)cc(c1)C(C)(C)C)Cc1ccccc1
• Title of publication: Reversible 1,2-Alkyl Migration to Carbene and Ammonia Activation in an N-Heterocyclic Carbene-Zirconium Complex.
• Authors of publication: Despagnet-Ayoub, Emmanuelle; Takase, Michael K.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150817104804004
• a: 19.209 ± 0.0007 Å
• b: 11.043 ± 0.0004 Å
• c: 22.7466 ± 0.001 Å
• α: 90°
• β: 96.8727 ± 0.0015°
• γ: 90°
• Cell volume: 4790.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1163
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No