Information card for entry 4518273

Structure parameters

• Common name: 2
• Formula: C77 H58 B Cl2 F33 Mo N4 O
• Calculated formula: C77 H58 B Cl2 F33 Mo N4 O
• 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: 12.8554 ± 0.0004 Å
• b: 16.2503 ± 0.0006 Å
• c: 19.8326 ± 0.0007 Å
• α: 105.02 ± 0.002°
• β: 96.524 ± 0.002°
• γ: 96.704 ± 0.003°
• Cell volume: 3929.2 ± 0.2 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 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: 0.1153
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No