Information card for entry 1515825

Structure parameters

• Formula: C14 H22 Cu I2 N3
• Calculated formula: C14 H22 Cu I2 N3
• SMILES: [I-].[Cu]123([NH]4Cc5c1c(ccc5)C[NH]3CCC[NH]2CCC4)I
• 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: 15.441 ± 0.007 Å
• b: 16.225 ± 0.007 Å
• c: 16.686 ± 0.008 Å
• α: 66.117 ± 0.007°
• β: 83.242 ± 0.008°
• γ: 70.542 ± 0.008°
• Cell volume: 3603 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No