Information card for entry 4064691

Structure parameters

• Formula: C49.5 H67.38 Cl2 N3 O Ru
• Calculated formula: C49.5 H67.384 Cl2 N3 O Ru
• SMILES: [Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)c1n(n[n+](c1c1ccccc1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CCCCC.C1CCCC1
• Title of publication: Synthesis of Highly Stable 1,3-Diaryl-1H-1,2,3-triazol-5-ylidenes and their Applications in Ruthenium-Catalyzed Olefin Metathesis.
• Authors of publication: Bouffard, Jean; Keitz, Benjamin K.; Tonner, Ralf; Lavallo, Vincent; Guisado-Barrios, Gregorio; Frenking, Gernot; Grubbs, Robert H.; Bertrand, Guy
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 9
• Pages of publication: 2617 - 2627
• a: 30.7503 ± 0.0013 Å
• b: 11.3115 ± 0.0005 Å
• c: 29.7181 ± 0.0013 Å
• α: 90°
• β: 114.519 ± 0.002°
• γ: 90°
• Cell volume: 9404.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 2.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No