Information card for entry 1515822

Structure parameters

• Formula: C15 H24 Br2 Cu N3
• Calculated formula: C15 H24 Br2 Cu N3
• SMILES: Br[Cu]123c4c5cccc4C[NH]3CCC[N]2(CCC[NH]1C5)C.[Br-]
• 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: 12.3103 ± 0.0014 Å
• b: 15.3429 ± 0.0017 Å
• c: 9.6916 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1830.5 ± 0.4 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: 0.0374
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No