Information card for entry 4514658

Structure parameters

• Formula: C40 H48 Cl4 F12 Ru4
• Calculated formula: C40 H48 Cl4 F12 Ru4
• SMILES: [Ru]123456([Cl]7[Ru]89%10%11%12([Cl]%13[Ru]%14%15%16%177([Cl]2[Ru]27%18%19%13([Cl]18)[c]1([c]7([c]%18([c]2(C)[c]%191C(F)(F)F)C)C)C)[c]1([c]%14([c]%15([c]%16([c]%171C(F)(F)F)C)C)C)C)[c]1([c]%11([c]%12([c]9([c]%101C(F)(F)F)C)C)C)C)[c]1([c]5([c]3([c]4([c]61C)C)C(F)(F)F)C)C
• Title of publication: Dynamic π-Bonding of Imidazolyl Substituent in a Formally 16-Electron Cp*Ru(κ2-P,N)+ Catalyst Allows Dramatic Rate Increases in (E)-Selective Monoisomerization of Alkenes
• Authors of publication: Paulson, Erik R.; Moore, Curtis E.; Rheingold, Arnold L.; Pullman, David P.; Sindewald, Ryan W.; Cooksy, Andrew L.; Grotjahn, Douglas B.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 7217
• a: 11.6853 ± 0.0006 Å
• b: 20.7278 ± 0.001 Å
• c: 21.1082 ± 0.001 Å
• α: 114.576 ± 0.002°
• β: 96.847 ± 0.001°
• γ: 99.355 ± 0.001°
• Cell volume: 4487.1 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No