Information card for entry 4105185

Structure parameters

• Common name: (Ar[tBu]N)3Mo(N=c(NMe2)(SPh))
• Formula: C45 H65 Mo N5 S
• Calculated formula: C45 H65 Mo N5 S
• 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=C(Sc1ccccc1)N(C)C
• Title of publication: Coordination-Mode Control of Bound Nitrile Radical Complex Reactivity: Intercepting End-on Nitrile-Mo(III) Radicals at Low Temperature
• Authors of publication: Meaghan E. Germain; Manuel Temprado; Annie Castonguay; Olga P. Kryatova; Elena V. Rybak-Akimova; John J. Curley; Arjun Mendiratta; Yi-Chou Tsai; Christopher C. Cummins; Rajeev Prabhakar; James E. McDonough; Carl D. Hoff
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15412 - 15423
• a: 13.8313 ± 0.0007 Å
• b: 14.4109 ± 0.0007 Å
• c: 22.1159 ± 0.001 Å
• α: 90°
• β: 91.609 ± 0.001°
• γ: 90°
• Cell volume: 4406.4 ± 0.4 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 5
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No