Information card for entry 4116697

Structure parameters

• Chemical name: /oxo(tris(N-tert-butylanilido)molybdenum(V))
• Formula: C36 H54 Mo N3 O
• Calculated formula: C36 H54 Mo N3 O
• SMILES: [Mo](=O)(N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)N(C(C)(C)C)c1cc(cc(c1)C)C
• Title of publication: Four-Coordinate Molybdenum Chalcogenide Complexes Relevant to Nitrous Oxide N-N Bond Cleavage by Three-Coordinate Molybdenum(III): Synthesis, Characterization, Reactivity, and Thermochemistry
• Authors of publication: Adam R. Johnson; William M. Davis; Christopher C. Cummins; Scafford Serron; Steven P. Nolan; Djamaladdin G. Musaev; Keiji Morokuma
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 2071 - 2085
• a: 9.8974 ± 0.0012 Å
• b: 9.9883 ± 0.0014 Å
• c: 20.254 ± 0.002 Å
• α: 95.745 ± 0.01°
• β: 92.324 ± 0.008°
• γ: 117.356 ± 0.008°
• Cell volume: 1760.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.0937
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No