Information card for entry 4087662

Structure parameters

• Formula: C39 H38 N4 O4 Ti
• Calculated formula: C39 H38 N4 O4 Ti
• SMILES: c12c(ccc[n]1[Ti]13([n](cccc4c5ccccc5)c4O1)([n](cccc1c4ccccc4)c1O3)(N(C)C)O2)c1ccccc1.C1CCCO1
• Title of publication: Pyridonate-Supported Titanium(III). Benzylamine as an Easy-To-Use Reductant
• Authors of publication: Chong, Eugene; Xue, Wei; Storr, Tim; Kennepohl, Pierre; Schafer, Laurel L.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 4941
• a: 12.127 ± 0.004 Å
• b: 12.565 ± 0.004 Å
• c: 21.799 ± 0.008 Å
• α: 90°
• β: 97.189 ± 0.01°
• γ: 90°
• Cell volume: 3295.5 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No