Information card for entry 4511613

Structure parameters

• Formula: C40 H43 Br N6 O2 Ru
• Calculated formula: C40 H43 Br N6 O2 Ru
• SMILES: [RuH]123([n]4c(cccc4CN4C=CN(C=34)c3c(cc(cc3C)C)C)C(N3C=CN(C=23)c2c(cc(cc2C)C)C)C(=[NH]1)c1ccccc1)C#[O].[Br-].OC
• Title of publication: Lutidine-Derived Ru-CNC Hydrogenation Pincer Catalysts with Versatile Coordination Properties
• Authors of publication: Filonenko, Georgy A.; Cosimi, Elena; Lefort, Laurent; Conley, Matthew P.; Copéret, Christophe; Lutz, Martin; Hensen, Emiel J. M.; Pidko, Evgeny A.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 2667
• a: 18.358 ± 0.0009 Å
• b: 14.6031 ± 0.0008 Å
• c: 14.0683 ± 0.0007 Å
• α: 90°
• β: 93.583 ± 0.003°
• γ: 90°
• Cell volume: 3764.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No