Information card for entry 7029857

Structure parameters

• Formula: C57 H81 Cl2 N2 P Ru
• Calculated formula: C57 H81 Cl2 N2 P Ru
• SMILES: [Ru](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(=C1C=C(c2ccccc12)c1ccccc1)=C1N(CCN1c1c(cc(cc1C)C)C)C1CCCCCCCCCCC1
• Title of publication: Cycloalkyl-based unsymmetrical unsaturated (U2)-NHC ligands: flexibility and dissymmetry in ruthenium-catalysed olefin metathesis.
• Authors of publication: Rouen, Mathieu; Borré, Etienne; Falivene, Laura; Toupet, Loic; Berthod, Mikaël; Cavallo, Luigi; Olivier-Bourbigou, Hélène; Mauduit, Marc
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 7044 - 7049
• a: 38.966 ± 0.002 Å
• b: 22.2805 ± 0.0009 Å
• c: 14.1432 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12278.9 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No