Information card for entry 4110529

Structure parameters

• Common name: fluorinated thio ketimide
• Formula: C49 H59 F5 Mo N4 S
• Calculated formula: C49 H59 F5 Mo N4 S
• SMILES: [Mo](N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)N=C(Sc1c(c(c(c(c1F)F)F)F)F)c1ccccc1
• Title of publication: Benzonitrile Extrusion from Molybdenum(IV) Ketimide Complexes Obtained via Radical C-E (E = O, S, Se) Bond Formation: Toward a New Nitrogen Atom Transfer Reaction
• Authors of publication: Arjun Mendiratta; Christopher C. Cummins; Olga P. Kryatova; Elena V. Rybak-Akimova; James E. McDonough; Carl D. Hoff
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 4881 - 4891
• a: 10.6395 ± 0.001 Å
• b: 12.8842 ± 0.0014 Å
• c: 18.843 ± 0.002 Å
• α: 70.329 ± 0.004°
• β: 74.155 ± 0.003°
• γ: 76.599 ± 0.003°
• Cell volume: 2311.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No