Information card for entry 4113886

Structure parameters

• Formula: C24 H40 F5 N7 Ti
• Calculated formula: C24 H40 F5 N7 Ti
• SMILES: C(C)(C)N1[Ti]2(=Nc3c(F)c(F)c(F)c(F)c3F)([N](C(C)C)=C(N2C(C)C)N(C)C)[N](C(C)C)=C1N(C)C
• Title of publication: Catalytic Construction and Reconstruction of Guanidines: Ti-Mediated Guanylation of Amines and Transamination of Guanidines
• Authors of publication: Tiow-Gan Ong; Glenn P. A. Yap; Darrin S. Richeson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 8100 - 8101
• a: 13.776 ± 0.002 Å
• b: 15.674 ± 0.003 Å
• c: 14.189 ± 0.002 Å
• α: 90°
• β: 105.957 ± 0.002°
• γ: 90°
• Cell volume: 2945.7 ± 0.8 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No