Information card for entry 1540418

Structure parameters

• Formula: C61 H76 Cl2 F N2 P Ru
• Calculated formula: C61 H76 Cl2 F N2 P Ru
• SMILES: [Ru](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(=C1C=C(c2ccccc12)c1ccc(F)cc1)=C1N(CCN1c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C.c1(ccccc1)C
• Title of publication: Effect of the bulkiness of indenylidene moieties on the catalytic initiation and efficiency of second-generation ruthenium-based olefin metathesis catalysts
• Authors of publication: Yu, Baoyi; Luo, Zhixiong; Hamad, Fatma B.; Leus, Karen; van Hecke, Kristof; Verpoort, Francis
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 2092
• a: 18.3485 ± 0.0007 Å
• b: 16.9164 ± 0.0007 Å
• c: 17.4629 ± 0.0008 Å
• α: 90°
• β: 100.428 ± 0.004°
• γ: 90°
• Cell volume: 5330.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1056
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No