Information card for entry 4514656

Structure parameters

• Formula: C27 H48 Cl N2 P Ru
• Calculated formula: C27 H48 Cl N2 P Ru
• SMILES: [Ru]1234(Cl)([P](C(C)C)(C(C)C)c5n(cc(n5)C(C)(C)C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.C1CCCCC1
• 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: 13.2477 ± 0.0009 Å
• b: 13.2477 ± 0.0009 Å
• c: 32.623 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5725.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No