Information card for entry 4513029

Structure parameters

• Formula: C17 H4 B Br3 Cu F18 N7
• Calculated formula: C17 H4 B Br3 Cu F18 N7
• SMILES: [Cu]12([n]3n(c(c(Br)c3C(F)(F)F)C(F)(F)F)[BH](n3[n]1c(c(Br)c3C(F)(F)F)C(F)(F)F)n1[n]2c(c(Br)c1C(F)(F)F)C(F)(F)F)[N]#CC
• Title of publication: Discovering Copper for Methane C‒H Bond Functionalization
• Authors of publication: Gava, Riccardo; Olmos, Andrea; Noverges, Bárbara; Varea, Teresa; Álvarez, Eleuterio; Belderrain, Tomás R.; Caballero, Ana; Asensio, Gregorio; Pérez, Pedro J.
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 3726
• a: 21.9569 ± 0.0012 Å
• b: 16.6067 ± 0.001 Å
• c: 17.0174 ± 0.0009 Å
• α: 90°
• β: 105.863 ± 0.002°
• γ: 90°
• Cell volume: 5968.8 ± 0.6 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No