Information card for entry 4076196

Structure parameters

• Formula: C28.5 H37 Cl N2 O2 Ti
• Calculated formula: C26 H31 Cl N2 O2 Ti
• SMILES: [Ti]123456(Cl)(OC(=[N]1c1ccccc1)C)(OC(=[N]2c1ccccc1)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Titanium(IV)-Mediated Conversion of Carboxamides to Amidines and Implications for Catalytic Transamidation
• Authors of publication: Kissounko, Denis A.; Guzei, Ilia A.; Gellman, Samuel H.; Stahl, Shannon S.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 22
• Pages of publication: 5208
• a: 7.9562 ± 0.0016 Å
• b: 8.0644 ± 0.0016 Å
• c: 20.959 ± 0.004 Å
• α: 80.86 ± 0.003°
• β: 88.888 ± 0.003°
• γ: 83.757 ± 0.003°
• Cell volume: 1319.8 ± 0.5 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: 0.0862
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No