Information card for entry 4306015

Structure parameters

• Formula: C36 H55 Mo N3
• Calculated formula: C36 H55 Mo N3
• SMILES: [MoH](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
• 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: 11.2104 ± 0.0007 Å
• b: 17.1497 ± 0.0011 Å
• c: 18.2932 ± 0.0012 Å
• α: 90°
• β: 99.037 ± 0.001°
• γ: 90°
• Cell volume: 3473.3 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No