Information card for entry 1515823

Structure parameters

• Formula: C15 H24 Cu I2 N3
• Calculated formula: C15 H24 Cu I2 N3
• SMILES: [I-].[NH]12[Cu]34(I)[NH](CCC[N]4(C)CCC2)Cc2c3c(C1)ccc2
• Title of publication: Direct observation of CuI/CuIII redox steps relevant to Ullmann-type coupling reactions
• Authors of publication: Casitas, Alicia; King, Amanda E.; Parella, Teodor; Costas, Miquel; Stahl, Shannon S.; Ribas, Xavi
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 326
• a: 7.165 ± 0.0006 Å
• b: 17.7756 ± 0.0014 Å
• c: 15.0327 ± 0.0012 Å
• α: 90°
• β: 99.274 ± 0.001°
• γ: 90°
• Cell volume: 1889.6 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 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: 0.0367
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No