Information card for entry 1518587

Structure parameters

• Formula: C56 H92 Cl2 Co2 I2 N4 P4 Ti2
• Calculated formula: C56 H92 Cl2 Co2 I2 N4 P4 Ti2
• SMILES: I[Co]12[Ti]3([Cl][Ti]45([Co](I)([P](N4c4cc(C)cc(C)c4)(C(C)C)C(C)C)[P](N5c4cc(C)cc(C)c4)(C(C)C)C(C)C)[Cl]3)(N(c3cc(C)cc(C)c3)[P]1(C(C)C)C(C)C)N(c1cc(C)cc(C)c1)[P]2(C(C)C)C(C)C
• Title of publication: A heterobimetallic complex featuring a Ti‒Co multiple bond and its application to the reductive coupling of ketones to alkenes
• Authors of publication: Wu, Bing; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 2044
• a: 18.6991 ± 0.0013 Å
• b: 16.4217 ± 0.001 Å
• c: 21.8753 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6717.3 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for all reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9674
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No