Information card for entry 4109063

Structure parameters

• Formula: C38 H50 Cl4 N2 O4 Ti2
• Calculated formula: C38 H50 Cl4 N2 O4 Ti2.051
• 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: 10.0119 ± 0.0013 Å
• b: 10.7531 ± 0.0014 Å
• c: 19.057 ± 0.002 Å
• α: 78.537 ± 0.002°
• β: 84.422 ± 0.002°
• γ: 74.298 ± 0.002°
• Cell volume: 1933.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.1078
• Weighted residual factors for significantly intense reflections: 0.3241
• Weighted residual factors for all reflections included in the refinement: 0.3603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No