Information card for entry 4334923

Structure parameters

• Formula: C84 H114 Cl3 K N4 O6 Ti3 Y
• Calculated formula: C42 H72 Cl3 K N4 O6 Ti3 Y
• SMILES: N12[Ti]3456789([c]%10([c]3([c]4([c]5([c]6%10C)C)C)C)C)[NH]3[Y]4([Cl]5)([Cl]6)([Cl][K]56%10%11%12%13%14[O]%15CC[O]%10CC[O]%11CC[O]%12CC[O]%13CC[O]%14CC%15)[NH]7[Ti]567%10%1118([c]1([c]5([c]6([c]7([c]%101C)C)C)C)C)[NH]4[Ti]1456293%11[c]2([c]1([c]4([c]5([c]62C)C)C)C)C
• Title of publication: Redox-Active Behavior of the [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)] Metalloligand
• Authors of publication: Jorge Caballo; Jorge J. Carbó; Miguel Mena; Adrián Pérez-Redondo; Josep-M. Poblet; Carlos Yélamos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6103 - 6109
• a: 16.527 ± 0.004 Å
• b: 16.527 ± 0.003 Å
• c: 18.067 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4273.7 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1167
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2225
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No