Information card for entry 4518200

Structure parameters

• Common name: Ti(NtBu)ind2py2
• Formula: C30 H31 N5 Ti
• Calculated formula: C30 H31 N5 Ti
• SMILES: [Ti](=NC(C)(C)C)(n1ccc2c1cccc2)(n1ccc2c1cccc2)([n]1ccccc1)[n]1ccccc1
• 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: 12.9396 ± 0.0011 Å
• b: 12.9396 ± 0.0011 Å
• c: 35.996 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6026.9 ± 1 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No