Information card for entry 4089103

Structure parameters

• Formula: C38 H62 N4 Ru
• Calculated formula: C38 H62 N4 Ru
• SMILES: C1(N(C=CN1C1CCCCC1)C1CCCCC1)=[Ru]1234([CH2]=[C]1(C2)C)(=C1N(C=CN1C1CCCCC1)C1CCCCC1)[CH2]=[C]3(C4)C
• 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: 9.209 ± 0.0004 Å
• b: 18.2754 ± 0.0009 Å
• c: 21.1889 ± 0.0009 Å
• α: 90°
• β: 100.981 ± 0.001°
• γ: 90°
• Cell volume: 3500.8 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No