Information card for entry 4518601

Structure parameters

• Formula: C48 H70 N6 O2 Ti
• Calculated formula: C48 H70 N6 O2 Ti
• SMILES: [Ti]12(OC(=[N]2c2c(cccc2C(C)C)C(C)C)N(C)[C@H](c2ccccc2)C)(OC(=[N]1c1c(C(C)C)cccc1C(C)C)N([C@H](c1ccccc1)C)C)(N(C)C)N(C)C.[Ti]12(OC(=[N]2c2c(cccc2C(C)C)C(C)C)N(C)[C@@H](c2ccccc2)C)(OC(=[N]1c1c(C(C)C)cccc1C(C)C)N([C@@H](c1ccccc1)C)C)(N(C)C)N(C)C
• Title of publication: Ureate Titanium Catalysts for Hydroaminoalkylation: Using Ligand Design to Increase Reactivity and Utility
• Authors of publication: Manßen, Manfred; Deng, Danfeng; Zheng, Cameron H. M.; DiPucchio, Rebecca C.; Chen, Dafa; Schafer, Laurel L.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 4550 - 4560
• a: 11.006 ± 0.002 Å
• b: 14.517 ± 0.003 Å
• c: 16.17 ± 0.003 Å
• α: 67.282 ± 0.005°
• β: 77.986 ± 0.006°
• γ: 89.059 ± 0.006°
• Cell volume: 2325 ± 0.8 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No