Information card for entry 4513043

Structure parameters

• Formula: C24 H20 N4 O5 Ru S
• Calculated formula: C24 H20 N4 O5 Ru S
• SMILES: [Ru]123([S](=O)(C)C)(OC(=O)c4[n]1c(ccc4)C(=O)[O-])[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1
• Title of publication: Alkene Epoxidation Catalysts [Ru(pdc)(tpy)] and [Ru(pdc)(pybox)] Revisited: Revealing a Unique RuIV═O Structure from a Dimethyl Sulfoxide Coordinating Complex
• Authors of publication: Wang, Ying; Duan, Lele; Wang, Lei; Chen, Hong; Sun, Junliang; Sun, Licheng; Ahlquist, Mårten S. G.
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 3966
• a: 8.7507 ± 0.0006 Å
• b: 10.3497 ± 0.0005 Å
• c: 14.1618 ± 0.0009 Å
• α: 79.212 ± 0.004°
• β: 73.228 ± 0.005°
• γ: 77.234 ± 0.005°
• Cell volume: 1187.17 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0752
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No