Information card for entry 1569922

Structure parameters

• Formula: C37 H49 Cl2 N O Ru
• Calculated formula: C37 H49 Cl2 N O Ru
• SMILES: C1(C(CC(C)(C)N1c1c(cccc1CC)CC)(c1ccc(cc1)CC(C)C)C)=[Ru]1(=Cc2ccccc2[O]1C(C)C)(Cl)Cl
• Title of publication: A tunable family of CAAC-ruthenium olefin metathesis catalysts modularly derived from a large-scale produced ibuprofen intermediate.
• Authors of publication: Sytniczuk, Adrian; Struzik, Filip; Grela, Karol; Kajetanowicz, Anna
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 39
• Pages of publication: 10744 - 10755
• a: 14.97514 ± 0.00011 Å
• b: 11.89935 ± 0.00009 Å
• c: 19.33172 ± 0.00015 Å
• α: 90°
• β: 98.9295 ± 0.0007°
• γ: 90°
• Cell volume: 3403.05 ± 0.05 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: 0.0313
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No