Information card for entry 7104573

Structure parameters

• Formula: C62 H81 Cl6 N2 P Ru
• Calculated formula: C62 H81 Cl6 N2 P Ru
• SMILES: [Ru](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(=C1N(CCN1c1c2ccccc2ccc1C1CCCCC1)c1c2ccccc2ccc1C1CCCCC1)=Cc1ccccc1.ClCCl.ClCCl
• 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: 11.669 ± 0.0001 Å
• b: 13.4007 ± 0.0001 Å
• c: 20.8987 ± 0.0002 Å
• α: 91.2229 ± 0.0005°
• β: 99.1757 ± 0.0006°
• γ: 113.27 ± 0.0005°
• Cell volume: 2950.9 ± 0.04 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No