Information card for entry 1515824

Structure parameters

• Formula: C14 H24 Cl2 Cu N3 O
• Calculated formula: C14 H24 Cl2 Cu N3 O
• SMILES: [Cu]123(Cl)c4c5cccc4C[NH]2CCC[NH]1CCC[NH]3C5.[Cl-].O
• 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: 12.47 ± 0.002 Å
• b: 15.254 ± 0.003 Å
• c: 9.07 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1725.3 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No