Information card for entry 4089433

Structure parameters

• Formula: C53 H61 N3 O Zr
• Calculated formula: C53 H61 N3 O Zr
• SMILES: [Zr]123(Oc4c([N]51CC[N]2(c1ccccc1N3c1c(cc(cc1C)C)C)C5Cc1ccccc1)cc(cc4C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Group 4 Transition-Metal Complexes of an Aniline‒Carbene‒Phenol Ligand
• Authors of publication: Despagnet-Ayoub, Emmanuelle; Henling, Lawrence M.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 2934
• a: 10.0034 ± 0.0006 Å
• b: 13.0318 ± 0.0008 Å
• c: 19.1179 ± 0.0013 Å
• α: 70.279 ± 0.003°
• β: 81.233 ± 0.003°
• γ: 74.687 ± 0.003°
• Cell volume: 2257.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0981
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.64
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No