Information card for entry 4110527

Structure parameters

• Formula: C42 H54 F5 Mo N3 S
• Calculated formula: C42 H54 F5 Mo N3 S
• 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: 11.0092 ± 0.0006 Å
• b: 18.7121 ± 0.0011 Å
• c: 20.1675 ± 0.0011 Å
• α: 90°
• β: 105.528 ± 0.001°
• γ: 90°
• Cell volume: 4003 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No