Information card for entry 4336316

Structure parameters

• Formula: C31 H49 F3 N4 O3 S Ti3
• Calculated formula: C31 H49 F3 N4 O3 S Ti3
• SMILES: C(F)(F)(F)S(=O)(=O)O[Ti]123456([c]7([c]1([c]2([c]3([c]47C)C)C)C)C)N1[Ti]2347([c]8([c]2([c]3([c]4([c]78C)C)C)C)C)(N5)[NH2][Ti]23451([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)N6
• Title of publication: Reactivity with Electrophiles of Imido Groups Supported on Trinuclear Titanium Systems
• Authors of publication: Jorge Caballo; Mariano González-Moreiras; Miguel Mena; Adrián Pérez-Redondo; Carlos Yélamos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11519 - 11529
• a: 11.8641 ± 0.0018 Å
• b: 19.143 ± 0.004 Å
• c: 18.043 ± 0.003 Å
• α: 90°
• β: 117.84 ± 0.01°
• γ: 90°
• Cell volume: 3623.5 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0896
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No