Information card for entry 4087494

Structure parameters

• Formula: C36 H48 N2 O3 Ru
• Calculated formula: C36 H48 N2 O3 Ru
• SMILES: [Ru]123([O](c4c(C=3)cccc4)C(C)C)([O]=C(O1)C(C)(C)C)=C(N(c1c(cc(cc1C)C)C)C)N(c1c(cc(cc1C)C)C)C2
• Title of publication: Cyclometalated Z-Selective Ruthenium Metathesis Catalysts with Modified N-Chelating Groups
• Authors of publication: Herbert, Myles B.; Suslick, Benjamin A.; Liu, Peng; Zou, Lufeng; Dornan, Peter K.; Houk, K. N.; Grubbs, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 2858
• a: 7.6533 ± 0.0004 Å
• b: 14.3189 ± 0.0007 Å
• c: 16.6863 ± 0.0009 Å
• α: 106.867 ± 0.002°
• β: 101.578 ± 0.002°
• γ: 100.57 ± 0.002°
• Cell volume: 1656.39 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No