Information card for entry 1543573

Structure parameters

• Formula: C30 H36 F6 N5 O3 P Ru S
• Calculated formula: C30 H36 F6 N5 O3 P Ru S
• SMILES: [Ru]1([N]#CC)([N]#CC)([n]2ccccc2c2cc(S(=O)(=O)c3ccc(cc3)C)ccc12)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• Title of publication: Mechanistic insight into ruthenium catalysed meta-sulfonation of 2-phenylpyridine
• Authors of publication: Marcé, Patricia; Paterson, Andrew J.; Mahon, Mary F.; Frost, Christopher G.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 7068
• a: 8.287 ± 0.0001 Å
• b: 8.486 ± 0.0001 Å
• c: 25.305 ± 0.0005 Å
• α: 95.062 ± 0.001°
• β: 92.854 ± 0.001°
• γ: 97.449 ± 0.001°
• Cell volume: 1754.25 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No