Information card for entry 4130414

Structure parameters

• Formula: C16 H0.5 Cu I2 N8
• Calculated formula: C16 H24 Cu I2 N8
• SMILES: c1[n](ccn1C)[Cu]([n]1cn(cc1)C)([n]1cn(cc1)C)[n]1cn(cc1)C.[I-].[I-]
• Title of publication: Benzoisothiazolone Organo/Copper-Cocatalyzed Redox Dehydrative Construction of Amides and Peptides from Carboxylic Acids using (EtO)3P as the Reductant and O2 in Air as the Terminal Oxidant.
• Authors of publication: Liebeskind, Lanny S.; Gangireddy, Pavankumar; Lindale, Matthew G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 21
• Pages of publication: 6715 - 6718
• a: 7.8238 ± 0.0012 Å
• b: 9.782 ± 0.0015 Å
• c: 14.414 ± 0.002 Å
• α: 90°
• β: 91.602 ± 0.002°
• γ: 90°
• Cell volume: 1102.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No