Information card for entry 7120444

Structure parameters

• Formula: C9 H15.66 Br Cu N3 O0.33
• Calculated formula: C9 H15 Br Cu N3 O0.33
• Title of publication: CuI/CuIII prototypical organometallic mechanism for the deactivation of an active pincer-like CuI catalyst in Ullmann-type couplings
• Authors of publication: Rovira, Mireia; Jašíková, Lucie; Andris, Erik; Acuña-Pares, Ferran; Soler, Marta; Güell, Imma; Wang, Ming-Zheng; Gomez, Laura; Luis, Josep M.; Roithova, Jana; Ribas, Xavi
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.533 ± 0.012 Å
• b: 15.5 ± 0.02 Å
• c: 8.885 ± 0.011 Å
• α: 90°
• β: 113.71 ± 0.019°
• γ: 90°
• Cell volume: 1202 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No