Information card for entry 4513030

Structure parameters

• Formula: C19 H9 Ag B Br3 F18 N6 O
• Calculated formula: C19 H9 Ag B Br3 F18 N6 O
• SMILES: [Ag]12([O]3CCCC3)[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: 9.5396 ± 0.0011 Å
• b: 12.6988 ± 0.0015 Å
• c: 12.9452 ± 0.0016 Å
• α: 100.867 ± 0.003°
• β: 94.371 ± 0.003°
• γ: 98.592 ± 0.003°
• Cell volume: 1514 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No