Information card for entry 4089178

Structure parameters

• Formula: C41 H48 Cl2 F3 Mo N3 O3 S
• Calculated formula: C41 H48 Cl2 F3 Mo N3 O3 S
• SMILES: [Mo]1(=Nc2c(cccc2C)C)(=C2N(CCN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C1)(OS(=O)(=O)C(F)(F)F)=CC(c1ccccc1)(C)C.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: 11.3566 ± 0.0005 Å
• b: 11.3694 ± 0.0004 Å
• c: 19.1687 ± 0.0008 Å
• α: 103.513 ± 0.002°
• β: 91.108 ± 0.002°
• γ: 118.335 ± 0.002°
• Cell volume: 2093.5 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No