Information card for entry 4088697

Structure parameters

• Formula: C22 H26 Cl F3 N4 O5 Ru S
• Calculated formula: C22 H26 Cl F3 N4 O5 Ru S
• SMILES: [Ru]123456(Cl)(c7c(C(=O)OCC)[n+](nn7c7cccc[n]17)C)[c]1(C(C)C)[cH]2[cH]3[c]4([cH]5[cH]61)C.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Carboxylate-Functionalized Mesoionic Carbene Precursors: Decarboxylation, Ruthenium Bonding, and Catalytic Activity in Hydrogen Transfer Reactions
• Authors of publication: Sabater, Sara; Müller-Bunz, Helge; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 13
• Pages of publication: 2256
• a: 11.8088 ± 0.0001 Å
• b: 14.5983 ± 0.0002 Å
• c: 15.4772 ± 0.0002 Å
• α: 90°
• β: 93.6884 ± 0.0007°
• γ: 90°
• Cell volume: 2662.56 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No