Information card for entry 4103923

Structure parameters

• Formula: C83 H88 N6 O3 Ti2
• Calculated formula: C83 H88 N6 O3 Ti2
• SMILES: [N]12[Ti]345(N([Ti]615([NH2]Cc1ccccc1)([N](=C(O6)c1ccccc1)c1c(cccc1C(C)C)C(C)C)(OC(=[N]3c1c(cccc1C(C)C)C(C)C)c1ccccc1)[CH]=2c1ccccc1)Cc1ccccc1)[N](=C(O4)c1ccccc1)c1c(cccc1C(C)C)C(C)C.CCCCC
• Title of publication: Selective C-H Activation α to Primary Amines. Bridging Metallaaziridines for Catalytic, Intramolecular α-Alkylation
• Authors of publication: Jason A. Bexrud; Patrick Eisenberger; David C. Leitch; Philippa R. Payne; Laurel L. Schafer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2116 - 2118
• a: 56.082 ± 0.003 Å
• b: 13.3274 ± 0.0008 Å
• c: 21.6153 ± 0.0012 Å
• α: 90°
• β: 110.135 ± 0.002°
• γ: 90°
• Cell volume: 15168.5 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No