Information card for entry 1518588

Structure parameters

• Formula: C31 H55 Cl Co N2 P3 Ti
• Calculated formula: C31 H55 Cl Co N2 P3 Ti
• SMILES: [Co]12([Ti](Cl)(N(c3cc(cc(c3)C)C)[P]1(C(C)C)C(C)C)N(c1cc(cc(c1)C)C)[P]2(C(C)C)C(C)C)[P](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: 9.0138 ± 0.0007 Å
• b: 18.8395 ± 0.0013 Å
• c: 21.5085 ± 0.0016 Å
• α: 90°
• β: 90.54 ± 0.004°
• γ: 90°
• Cell volume: 3652.3 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• 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: 0.0835
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections: 0.182
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No