Information card for entry 4087663

Structure parameters

• Formula: C47 H42 N5 O3 Ti
• Calculated formula: C47 H42 N5 O3 Ti
• SMILES: c12[n](cccc1c1ccccc1)[Ti]1([n](cccc3c4ccccc4)c3O1)([NH2]Cc1ccccc1)([NH2]Cc1ccccc1)(O2)Oc1c(cccn1)c1ccccc1
• 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: 11.7413 ± 0.0008 Å
• b: 24.558 ± 0.002 Å
• c: 14.764 ± 0.001 Å
• α: 90°
• β: 113.209 ± 0.003°
• γ: 90°
• Cell volume: 3912.6 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No