Information card for entry 4127240

Structure parameters

• Chemical name: 6a
• Formula: C46 H47 Cl2 F8 Mo N3 O5 S
• Calculated formula: C46 H47 Cl2 F8 Mo N3 O5 S
• SMILES: [Mo]1(Oc2c(F)c(F)c(F)c(F)c2F)(=C2N(CCN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)([O](c2c(C=1)cccc2)C)(OS(=O)(=O)C(F)(F)F)=Nc1c(cccc1C)C.C(CCl)Cl
• Title of publication: Mechanism of Olefin Metathesis with Neutral and Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes.
• Authors of publication: Herz, Katharina; Podewitz, Maren; Stöhr, Laura; Wang, Dongren; Frey, Wolfgang; Liedl, Klaus R.; Sen, Suman; Buchmeiser, Michael R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 20
• Pages of publication: 8264 - 8276
• a: 12.6134 ± 0.0007 Å
• b: 13.4666 ± 0.0007 Å
• c: 16.8383 ± 0.001 Å
• α: 85.916 ± 0.003°
• β: 73.747 ± 0.002°
• γ: 75.819 ± 0.002°
• Cell volume: 2662.2 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No