Information card for entry 1515821

Structure parameters

• Formula: C15 H24 Cl2 Cu N3
• Calculated formula: C15 H24 Cl2 Cu N3
• SMILES: [Cu]123(Cl)[NH]4Cc5c3c(C[NH]2CCC[N]1(CCC4)C)ccc5.[Cl-]
• 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: 11.892 ± 0.009 Å
• b: 15.074 ± 0.011 Å
• c: 9.64 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1728 ± 2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No