Information card for entry 4109062

Structure parameters

• Formula: C29 H39 N3 O2 Ti
• Calculated formula: C29 H39 N3 O2 Ti
• SMILES: [Ti]123456(OC(=[N]1c1ccccc1)C)(OC(=[N]2c1ccccc1)C)(NC(C)C)[c]1([c]3([c]4([c]5([c]61C)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: 9.7866 ± 0.0012 Å
• b: 9.9982 ± 0.0012 Å
• c: 15.081 ± 0.0018 Å
• α: 78.616 ± 0.002°
• β: 79.77 ± 0.002°
• γ: 71.566 ± 0.002°
• Cell volume: 1361.8 ± 0.3 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: 0.046
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1187
• 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: No
• Has Fobs: No