Information card for entry 4081418

Structure parameters

• Formula: C53 H57 Cl5 N2 O3 Ru
• Calculated formula: C53 H57 Cl5 N2 O3 Ru
• SMILES: [Ru]1(Cl)([O](c2c(C=1)cccc2)C(C)C)(OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl.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: 11.2785 ± 0.0005 Å
• b: 11.6123 ± 0.0005 Å
• c: 20.1532 ± 0.0011 Å
• α: 96.245 ± 0.003°
• β: 96.109 ± 0.003°
• γ: 110.015 ± 0.002°
• Cell volume: 2436 ± 0.2 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: 0.056
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No