Information card for entry 7104571

Structure parameters

• Formula: C68 H92 Cl3 N2 P Ru
• Calculated formula: C67 H90 Cl N2 P Ru
• SMILES: [Ru]12([P](C3CCCCC3)(C3CCCCC3)C3CCCCC3)(Cl)c3cc(cc4ccc(c(N5C=1N(CC5)c1c(ccc5cc(cc2c15)C12CC5CC(C1)CC(C5)C2)C(C)C)c34)C(C)C)C12CC3CC(C1)CC(C3)C2
• 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: 12.6367 ± 0.0002 Å
• b: 12.7897 ± 0.0002 Å
• c: 19.6484 ± 0.0002 Å
• α: 87.3964 ± 0.0008°
• β: 75.4952 ± 0.0008°
• γ: 79.1259 ± 0.0008°
• Cell volume: 3019.14 ± 0.07 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: 0.0572
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No