Information card for entry 4081390

Structure parameters

• Formula: C68 H67 B N6 O4 Ru
• Calculated formula: C68 H67 B N6 O4 Ru
• SMILES: c12ccc(cc1C1=[N]([C@H](CO1)C(C)C)[Ru]132([n]2c4c5c(c(c(c[n]15)C)C)ccc4c(c(c2)C)C)[n]1c2c4c(ccc[n]34)ccc2ccc1)N(=O)=O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(C)OCC
• Title of publication: Reductive Labilization of a Cyclometalating Ligand Applied to Auxiliary-Mediated Asymmetric Coordination Chemistry
• Authors of publication: Kraack, Marianne; Harms, Klaus; Meggers, Eric
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 18
• Pages of publication: 5103
• a: 13.6846 ± 0.0014 Å
• b: 14.8157 ± 0.0018 Å
• c: 28.691 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5817 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2344
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.587
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No