Information card for entry 1547243

Structure parameters

• Chemical name: Compound 13
• Formula: C37 H59 F6 N7 P2 Ru
• Calculated formula: C37 H59 F6 N7 P2 Ru
• SMILES: [cH]12[cH]3[cH]4[RuH]5613([N]#CC)([cH]2[cH]45)[P](c1nc(cn1C(C)C)C(C)(C)C)(c1[n]6c(C(C)(C)C)cn1C(C)C)c1n(C(C)C)cc(n1)C(C)(C)C.[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: 11.7704 ± 0.0005 Å
• b: 13.58 ± 0.0005 Å
• c: 15.0853 ± 0.0006 Å
• α: 80.426 ± 0.001°
• β: 68.805 ± 0.001°
• γ: 70.553 ± 0.001°
• Cell volume: 2117 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No