Information card for entry 1553937

Structure parameters

• Formula: C33 H30 Cl2 N3 O4 P Ru
• Calculated formula: C33 H30 Cl2 N3 O4 P Ru
• SMILES: c12ccccc1C[C@@H]1[C@H]2[N]2=C(c3cccc4C5=[N]([C@@H]6[C@@H](Cc7ccccc67)O5)[Ru]2([n]34)([P](c2ccccc2)(OC)OC)(Cl)Cl)O1
• Title of publication: Practical synthesis of enantiopure benzylamines by catalytic hydrogenation or transfer hydrogenation reactions in isopropanol using a Ru-pybox catalyst
• Authors of publication: de Julián, E.; Menéndez-Pedregal, E.; Claros, M.; Vaquero, M.; Díez, J.; Lastra, E.; Gamasa, P.; Pizzano, A.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 841
• a: 28.3195 ± 0.0004 Å
• b: 28.3195 ± 0.0004 Å
• c: 8.539 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6848.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 75
• Hermann-Mauguin space group symbol: P 4
• Hall space group symbol: P 4
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No