Information card for entry 4518203

Structure parameters

• Common name: Ti(NTol)Cl2bipy*
• Formula: C50 H62 Cl4 N6 Ti2
• Calculated formula: C50 H62 Cl4 N6 Ti2
• Title of publication: Iterative Supervised Principal Component Analysis Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis
• Authors of publication: See, Xin Yi; Wen, Xuelan; Wheeler, T. Alexander; Klein, Channing K.; Goodpaster, Jason D.; Reiner, Benjamin R.; Tonks, Ian A.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 22
• Pages of publication: 13504 - 13517
• a: 9.8644 ± 0.0009 Å
• b: 12.5071 ± 0.0011 Å
• c: 12.5128 ± 0.001 Å
• α: 116.587 ± 0.002°
• β: 93.947 ± 0.003°
• γ: 112.994 ± 0.003°
• Cell volume: 1213.89 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0793
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No