Information card for entry 4304657

Structure parameters

• Formula: C30 H29 F6 N4 O3 P Ru S2
• Calculated formula: C30 H29 F6 N4 O3 P Ru S2
• SMILES: [Ru]123([S]=C4C=CSC(=C4O1)C=O)([n]1ccccc1c1[n]2cccc1)[n]1c(c2[n]3cccc2)cccc1.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• Title of publication: Unexpected C-H Activation of Ru(II)-Dithiomaltol Complexes upon Oxidation
• Authors of publication: Malin Backlund; Joseph Ziller; Patrick J. Farmer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2864 - 2870
• a: 10.7114 ± 0.0012 Å
• b: 12.7589 ± 0.0015 Å
• c: 12.9779 ± 0.0015 Å
• α: 109.44 ± 0.002°
• β: 96.084 ± 0.002°
• γ: 101.515 ± 0.002°
• Cell volume: 1610.1 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 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: 0.0564
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No