Information card for entry 4132192

Structure parameters

• Common name: Cy2Ppip
• Formula: C50 H72 Cl2 N3 O0.5 P Ru
• Calculated formula: C50 H72 Cl2 N3 O0.5 P Ru
• SMILES: C(c1ccccc1)=[Ru](=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([P](N1CCCCC1)(C1CCCCC1)C1CCCCC1)(Cl)Cl.O(CC)CC.c1ccccc1
• 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: 12.5478 ± 0.0005 Å
• b: 14.1495 ± 0.0006 Å
• c: 26.7547 ± 0.0011 Å
• α: 90°
• β: 92.828 ± 0.002°
• γ: 90°
• Cell volume: 4744.4 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No