Information card for entry 4081416

Structure parameters

• Formula: C35 H46 Cl4 N2 O Ru
• Calculated formula: C35 H46 Cl4 N2 O Ru
• SMILES: [Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cc(cc1C)C)C.C(Cl)Cl
• Title of publication: Investigations into Ruthenium Metathesis Catalysts with Six-Membered Chelating NHC Ligands: Relationship between Catalyst Structure and Stereoselectivity
• Authors of publication: Endo, Koji; Herbert, Myles B.; Grubbs, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 18
• Pages of publication: 5128
• a: 15.1984 ± 0.0005 Å
• b: 16.2646 ± 0.0006 Å
• c: 14.5013 ± 0.0005 Å
• α: 90°
• β: 99.578 ± 0.002°
• γ: 90°
• Cell volume: 3534.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No