Information card for entry 4089176

Structure parameters

• Formula: C40 H44 Cl4 F6 Mo N4 O6 S2
• Calculated formula: C40 H44 Cl4 F6 Mo N4 O6 S2
• SMILES: [Mo]1(OS(=O)(=O)C(F)(F)F)(=C2N(C=CN2Cc2[n]1cccc2)c1c(cc(cc1C)C)C)(=Nc1c(cccc1C)C)(OS(=O)(=O)C(F)(F)F)=CC(C)(C)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Molybdenum Imido Alkylidene Complexes Containing N- and C-Chelating N-Heterocyclic Carbenes
• Authors of publication: Elser, Iris; Frey, Wolfgang; Wurst, Klaus; Buchmeiser, Michael R.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 24
• Pages of publication: 4106
• a: 16.6553 ± 0.0008 Å
• b: 16.0357 ± 0.0007 Å
• c: 18.7868 ± 0.0009 Å
• α: 90°
• β: 115.329 ± 0.002°
• γ: 90°
• Cell volume: 4535.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No