Information card for entry 4129656

Structure parameters

• Formula: C12 H31 Cl3 N2 Zn
• Calculated formula: C12 H31 Cl3 N2 Zn
• SMILES: [Zn](Cl)(Cl)(Cl)[N](CC)(CC)CC.[NH+](CC)(CC)CC
• 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: 12.511 ± 0.0008 Å
• b: 10.9853 ± 0.0007 Å
• c: 13.289 ± 0.0009 Å
• α: 90°
• β: 93.071 ± 0.002°
• γ: 90°
• Cell volume: 1823.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0176
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No