Information card for entry 4514660

Structure parameters

• Common name: ep371-3
• Formula: C24 H42 F6 N2 P2 Ru
• Calculated formula: C24 H42 F6 N2 P2 Ru
• SMILES: [Ru]12345([P](C(C)C)(C(C)C)c6n(cc([n]16)C(C)(C)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 22.7385 ± 0.0008 Å
• b: 13.1551 ± 0.0005 Å
• c: 9.5634 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2860.67 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No