Information card for entry 4513028

Structure parameters

• Formula: C15 H B Br3 F18 N6 Tl
• Calculated formula: C15 H B Br3 F18 N6 Tl
• SMILES: [Tl]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
• 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: 9.4814 ± 0.0008 Å
• b: 10.765 ± 0.0009 Å
• c: 13.9827 ± 0.0011 Å
• α: 111.406 ± 0.002°
• β: 92.343 ± 0.002°
• γ: 99.301 ± 0.002°
• Cell volume: 1303.49 ± 0.19 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No