Information card for entry 4518270

Structure parameters

• Common name: 6
• Formula: C43 H45 Cl2 F6 Fe Mo N3 O6 S2
• Calculated formula: C43 H45 Cl2 F6 Fe Mo N3 O6 S2
• SMILES: [Mo](OS(=O)(=O)C(F)(F)F)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(=Nc1c(cccc1C)C)(OS(=O)(=O)C(F)(F)F)=C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61.C(Cl)Cl
• Title of publication: Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach
• Authors of publication: Benedikter, Mathis; Musso, Janis; Kesharwani, Manoj K.; Sterz, K. Leonard; Elser, Iris; Ziegler, Felix; Fischer, Felix; Plietker, Bernd; Frey, Wolfgang; Kästner, Johannes; Winkler, Mario; van Slageren, Joris; Nowakowski, Michal; Bauer, Matthias; Buchmeiser, Michael R.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 14810 - 14823
• a: 11.4984 ± 0.0006 Å
• b: 18.3575 ± 0.001 Å
• c: 12.3063 ± 0.0007 Å
• α: 90°
• β: 115.676 ± 0.003°
• γ: 90°
• Cell volume: 2341.1 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No