Information card for entry 4110528

Structure parameters

• Formula: C45 H64 Mo N3 O2.5
• Calculated formula: C45 H64 Mo N3 O2.5
• 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: 10.8341 ± 0.0011 Å
• b: 19.982 ± 0.002 Å
• c: 20.569 ± 0.002 Å
• α: 89.669 ± 0.002°
• β: 81.701 ± 0.002°
• γ: 75.221 ± 0.002°
• Cell volume: 4258.3 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No