Information card for entry 4132193

Structure parameters

• Common name: Cy2Ppyrr
• Formula: C44 H58 Cl2 N3 P Ru
• Calculated formula: C44 H58 Cl2 N3 P Ru
• SMILES: [Ru](Cl)(Cl)([P](n1cccc1)(C1CCCCC1)C1CCCCC1)(=C1N(CCN1c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C)=Cc1ccccc1
• Title of publication: Disentangling Ligand Effects on Metathesis Catalyst Activity: Experimental and Computational Studies of Ruthenium-Aminophosphine Complexes.
• Authors of publication: Chu, Crystal K.; Lin, Tzu-Pin; Shao, Huiling; Liberman-Martin, Allegra L; Liu, Peng; Grubbs, Robert H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 16
• Pages of publication: 5634 - 5643
• a: 12.1351 ± 0.0009 Å
• b: 14.8021 ± 0.001 Å
• c: 22.944 ± 0.002 Å
• α: 90°
• β: 98.642 ± 0.003°
• γ: 90°
• Cell volume: 4074.5 ± 0.5 ų
• Cell temperature: 100 ± 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: 0.1239
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No