Information card for entry 7120445

Structure parameters

• Formula: C13 H18 Cu F6 N4 O6 S2
• Calculated formula: C13 H18 Cu F6 N4 O6 S2
• SMILES: [Cu]12([NH](C)Cc3[n]1c(ccc3)C[NH]2C)([N]#CC)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 8.1838 ± 0.0011 Å
• b: 9.374 ± 0.0014 Å
• c: 14.364 ± 0.002 Å
• α: 98.975 ± 0.002°
• β: 94.759 ± 0.002°
• γ: 93.248 ± 0.002°
• Cell volume: 1082 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No