Information card for entry 7106009

Structure parameters

• Formula: C34 H42 Cl4 N2 O3 Ru
• Calculated formula: C34 H42 Cl4 N2 O3 Ru
• SMILES: [Ru]1(Cl)(Cl)([O]=C(OC(C)C)c2c(C=1)cc(OC)cc2)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl
• Title of publication: Pyridine as trigger for chloride isomerisation in chelated ruthenium benzyliden complexes: implications for olefin metathesis
• Authors of publication: Michaela Zirngast; Eva Pump; Anita Leitgeb; Jorg H. Albering; Christian Slugovc
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2261
• a: 17.4417 ± 0.0004 Å
• b: 8.3267 ± 0.0002 Å
• c: 25.4581 ± 0.0006 Å
• α: 90°
• β: 109.184 ± 0.001°
• γ: 90°
• Cell volume: 3492.01 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No