Information card for entry 4131679

Structure parameters

• Formula: C56 H68 Cl2 N4 O4 Ru2
• Calculated formula: C56 H68 Cl2 N4 O4 Ru2
• SMILES: [Ru]123([CH2]=[C]1C(=O)OC)(Cc1cc(C)cc(C)c1N1C=3N(CC1)c1c(C)cc(C)cc1C)[Cl][Ru]13(Cc4cc(C)cc(C)c4N4C=1N(CC4)c1c(C)cc(C)cc1C)([Cl]2)[CH2]=[CH]3C(=O)OC.c1ccccc1
• Title of publication: Decomposition of Olefin Metathesis Catalysts by Brønsted Base: Metallacyclobutane Deprotonation as a Primary Deactivating Event.
• Authors of publication: Bailey, Gwendolyn A.; Lummiss, Justin A. M.; Foscato, Marco; Occhipinti, Giovanni; McDonald, Robert; Jensen, Vidar R.; Fogg, Deryn E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 46
• Pages of publication: 16446 - 16449
• a: 10.6206 ± 0.0003 Å
• b: 11.5671 ± 0.0003 Å
• c: 13.1397 ± 0.0003 Å
• α: 98.4882 ± 0.0007°
• β: 109.767 ± 0.0006°
• γ: 110.9 ± 0.0006°
• Cell volume: 1351.46 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0252
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No