Information card for entry 4132191

Structure parameters

• Common name: CyPpip2
• Formula: C50 H76 Cl2 N4 O1.5 P Ru
• Calculated formula: C50 H76 Cl2 N4 O1.5 P Ru
• SMILES: C(c1ccccc1)=[Ru](=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([P](N1CCCCC1)(N1CCCCC1)C1CCCCC1)(Cl)Cl.O1CCCC1.CCOCC
• 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: 12.582 ± 0.004 Å
• b: 14.694 ± 0.004 Å
• c: 26.929 ± 0.009 Å
• α: 90°
• β: 102.711 ± 0.009°
• γ: 90°
• Cell volume: 4857 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No