Information card for entry 4309794

Structure parameters

• Formula: C98 H137 Mo N7 O2 Ti
• Calculated formula: C98 H137 Mo N7 O2 Ti
• 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(C1C=CC(=C(O[Ti](N(c2cc(cc(c2)C)C)C(C)(C)C)(N(c2cc(cc(c2)C)C)C(C)(C)C)N(c2cc(cc(c2)C)C)C(C)(C)C)c2ccccc2)C=C1)c1c(cccc1C)C.C(C)OCC
• Title of publication: Heterobimetallic Reductive Cross-Coupling of Benzonitrile with Carbon Dioxide, Pyridine, and Benzophenone
• Authors of publication: Arjun Mendiratta; Christopher C. Cummins
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7319 - 7321
• a: 26.29 ± 0.003 Å
• b: 13.1974 ± 0.0012 Å
• c: 28.668 ± 0.003 Å
• α: 90°
• β: 111.657 ± 0.002°
• γ: 90°
• Cell volume: 9244.5 ± 1.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.2109
• Residual factor for significantly intense reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.2247
• Weighted residual factors for all reflections included in the refinement: 0.2942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No