Information card for entry 4334921

Structure parameters

• Formula: C54 H90 Cl3 K N6 O6 Ti3 Y
• Calculated formula: C54 H90 Cl3 K N6 O6 Ti3 Y
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]162345N2[Ti]34578([c]9([c]3([c]4([c]5([c]79C)C)C)C)C)[NH]1[Y]1(Cl)(Cl)(Cl)[NH]6[Ti]34562([c]2([c]4([c]5([c]6([c]32C)C)C)C)C)[NH]81)C)C)C)C.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781.c1ccccc1
• 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: 11.0462 ± 0.0014 Å
• b: 11.8566 ± 0.0018 Å
• c: 25.28 ± 0.008 Å
• α: 82.44 ± 0.02°
• β: 77.73 ± 0.02°
• γ: 89.48 ± 0.013°
• Cell volume: 3206.6 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1722
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No