Information card for entry 4109064

Structure parameters

• Formula: C34 H39 N3 O3 Ti
• Calculated formula: C34 H39 N3 O3 Ti
• SMILES: [Ti]123456(OC(=[N]1c1ccccc1)C)(OC(=[N]2c1ccccc1)C)(O/C(=N\c1ccccc1)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: TiIV-Mediated Reactions between Primary Amines and Secondary Carboxamides: Amidine Formation Versus Transamidation
• Authors of publication: Denis A. Kissounko; Justin M. Hoerter; Ilia A. Guzei; Qiang Cui; Samuel H. Gellman; Shannon S. Stahl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1776 - 1783
• a: 16.214 ± 0.005 Å
• b: 8.651 ± 0.003 Å
• c: 21.519 ± 0.007 Å
• α: 90°
• β: 107.234 ± 0.005°
• γ: 90°
• Cell volume: 2882.9 ± 1.6 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: 0.1311
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No