Information card for entry 4081415

Structure parameters

• Formula: C52 H54 Cl2 N2 O3 Ru
• Calculated formula: C52 H54 Cl2 N2 O3 Ru
• SMILES: [Ru]123([O](c4c(C=3)cccc4)C(C)C)([O]=C(O1)C(c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C2)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: 11.0615 ± 0.0008 Å
• b: 11.8882 ± 0.0009 Å
• c: 18.9127 ± 0.0016 Å
• α: 102.089 ± 0.005°
• β: 91.146 ± 0.005°
• γ: 113.667 ± 0.005°
• Cell volume: 2212.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No