Information card for entry 4129657

Structure parameters

• Formula: C36 H34 Cl2 N2 Ti2
• Calculated formula: C36 H34 Cl2 N2 Ti2
• SMILES: C(Cc1ccccc1)(=N[Ti]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)(Cl)[cH]1[cH]8[cH]7[cH]6[cH]51)C(Cc1ccccc1)=N[Ti]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)([cH]1[cH]8[cH]7[cH]6[cH]51)Cl
• Title of publication: Mechanism of the Ti(III)-Catalyzed Acyloin-Type Umpolung: A Catalyst-Controlled Radical Reaction.
• Authors of publication: Streuff, Jan; Feurer, Markus; Frey, Georg; Steffani, Alberto; Kacprzak, Sylwia; Weweler, Jens; Leijendekker, Leonardus H.; Kratzert, Daniel; Plattner, Dietmar A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 45
• Pages of publication: 14396 - 14405
• a: 23.8731 ± 0.0007 Å
• b: 7.6684 ± 0.0017 Å
• c: 8.113 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1485.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0939
• 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