Information card for entry 4066139

Structure parameters

• Formula: C51.5 H61 Cl3 N4 Ru
• Calculated formula: C51.5 H61 Cl3 N4 Ru
• SMILES: [Ru](Cl)(Cl)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(=C1C=C(c2ccccc12)c1ccccc1)=C1N(C=CN1C1CCCCC1)C1CCCCC1.C(Cl)Cl
• Title of publication: Ruthenium Complexes Bearing Two N-Heterocyclic Carbene Ligands in Low Catalyst Loading Olefin Metathesis Reactions
• Authors of publication: Bantreil, Xavier; Randall, Rebecca A. M.; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 3007
• a: 15.1558 ± 0.0016 Å
• b: 24.07 ± 0.002 Å
• c: 25.87 ± 0.003 Å
• α: 90°
• β: 92.713 ± 0.003°
• γ: 90°
• Cell volume: 9426.8 ± 1.7 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• 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: 0.1649
• Residual factor for significantly intense reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.2519
• Weighted residual factors for all reflections included in the refinement: 0.2914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No