Information card for entry 1547242

Structure parameters

• Formula: C23 H33 F6 N3 P2 Ru
• Calculated formula: C23 H33 F6 N3 P2 Ru
• SMILES: [Ru]12345([P](c6[n]1c1c(n6C)cccc1)(C(C)(C)C)C(C)(C)C)([N]#CC)[cH]1[cH]2[cH]3[cH]4[cH]51.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Designing bifunctional alkene isomerization catalysts using predictive modelling
• Authors of publication: Landman, Iris; Paulson, Erik; Rheingold, Arnold L.; Grotjahn, Douglas; Rothenberg, Gadi
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2017
• a: 12.4248 ± 0.0013 Å
• b: 20.3497 ± 0.0015 Å
• c: 20.8058 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5260.6 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No