Information card for entry 7704778

Structure parameters

• Formula: C51 H55 F3 O4 P2 Ru S
• Calculated formula: C51 H55 F3 O4 P2 Ru S
• SMILES: [RuH]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)([P](c6ccccc6)(c6ccccc6)c6ccccc6)[c]6([cH]5[cH]4[c]3([cH]2[cH]16)C(C)C)C.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC
• Title of publication: Product inhibition in nucleophilic aromatic substitution through DPPPent-supported π-arene catalysis.
• Authors of publication: Mueller, Benjamin R. J.; Schley, Nathan D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 29
• Pages of publication: 10114 - 10119
• a: 16.19031 ± 0.00012 Å
• b: 19.05235 ± 0.00016 Å
• c: 29.7018 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9161.92 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No