Information card for entry 4089102

Structure parameters

• Formula: C58 H58 N4 O Ru
• Calculated formula: C58 H58 N4 O Ru
• SMILES: C12N3CCN1[C@H](C)c1c(ccc4ccccc14)[Ru]1456=2(C[C@@H]3c2cccc3ccccc23)[C@H]2N(CCN2[C@@H](c2c3ccccc3ccc2)C)[C@H](C)[C]21=[CH]4[CH]5=[CH]6c1ccccc21.O1CCCC1
• Title of publication: A Cyclometalated Ruthenium-NHC Precatalyst for the Asymmetric Hydrogenation of (Hetero)arenes and Its Activation Pathway
• Authors of publication: Paul, Daniel; Beiring, Bernhard; Plois, Markus; Ortega, Nuria; Kock, Slawomir; Schlüns, Danny; Neugebauer, Johannes; Wolf, Robert; Glorius, Frank
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 20
• Pages of publication: 3641
• a: 11.1012 ± 0.0001 Å
• b: 13.1064 ± 0.0001 Å
• c: 31.3204 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4557.02 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 5
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No