Information card for entry 7104572

Structure parameters

• Formula: C61 H85 Cl2 N2 O P Ru
• Calculated formula: C61 H85 Cl2 N2 O P Ru
• SMILES: [Ru](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(=C1N(CCN1c1c2cc(ccc2ccc1C(C)C)C(C)C)c1c2cc(ccc2ccc1C(C)C)C(C)C)=Cc1ccccc1.OC
• Title of publication: Improving Grubbs' II type ruthenium catalysts by appropriately modifying the N-heterocyclic carbene ligand.
• Authors of publication: Vieille-Petit, Ludovic; Luan, Xinjun; Gatti, Michele; Blumentritt, Sascha; Linden, Anthony; Clavier, Hervé; Nolan, Steven P; Dorta, Reto
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 25
• Pages of publication: 3783 - 3785
• a: 16.109 ± 0.0002 Å
• b: 17.8488 ± 0.0003 Å
• c: 19.6533 ± 0.0003 Å
• α: 90°
• β: 96.3524 ± 0.001°
• γ: 90°
• Cell volume: 5616.15 ± 0.15 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 7
• 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: 0.1065
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No