Information card for entry 4306016

Structure parameters

• Common name: molybdenum tris-tBu-anilide benzoketiminate
• Formula: C43 H60 Mo N4
• Calculated formula: C43 H60 Mo N4
• 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=Cc1ccccc1
• Title of publication: Thermodynamic and Kinetic Studies of H Atom Transfer from HMo(CO)3(η5-C5H5) to Mo(N[t-Bu]Ar)3 and (PhCN)Mo(N[t-Bu]Ar)3: Direct Insertion of Benzonitrile into the Mo-H Bond of HMo(N[t-Bu]Ar)3 forming (Ph(H)C=N)Mo(N[t-Bu]Ar)3
• Authors of publication: Manuel Temprado; James Eric McDonough; Arjun Mendiratta; Yi-Chou Tsai; George C. Fortman; Christopher C. Cummins; Elena V. Rybak-Akimova; Carl D. Hoff
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9380 - 9389
• a: 37.8513 ± 0.0015 Å
• b: 11.7506 ± 0.0005 Å
• c: 20.8316 ± 0.0009 Å
• α: 90°
• β: 119.557 ± 0.001°
• γ: 90°
• Cell volume: 8059.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No