Information card for entry 1556324

Structure parameters

• Formula: C40 H54 Cl4 N2 O3 Ru
• Calculated formula: C40 H54 Cl4 N2 O3 Ru
• SMILES: [Ru]1(Cl)(Cl)(=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(C(C)C)cccc2C(C)C)=Cc2c(C(=[O]1)OC(C)C)ccc(c2)OC.ClCCl
• Title of publication: A latent ruthenium based olefin metathesis catalyst with a sterically demanding NHC ligand
• Authors of publication: Leitgeb, Anita; Abbas, Mudassar; Fischer, Roland C.; Poater, Albert; Cavallo, Luigi; Slugovc, Christian
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1640
• a: 20.5265 ± 0.0009 Å
• b: 13.4139 ± 0.0009 Å
• c: 29.7267 ± 0.0015 Å
• α: 90°
• β: 91.812 ± 0.002°
• γ: 90°
• Cell volume: 8180.9 ± 0.8 ų
• Cell temperature: 116 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No