Information card for entry 7114617

Structure parameters

• Formula: C54 H73 B Cu2 F4 N4 O
• Calculated formula: C54 H73 B Cu2 F4 N4 O
• Title of publication: [{Cu(IPr)}2(mu-OH)][BF4]: synthesis and halide-free CuAAC catalysis
• Authors of publication: Houssein Ibrahim; Regis Guillot; Federico Cisnetti; Arnaud Gautier
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7154
• a: 10.5133 ± 0.0006 Å
• b: 27.0087 ± 0.0015 Å
• c: 18.8062 ± 0.001 Å
• α: 90°
• β: 93.125 ± 0.002°
• γ: 90°
• Cell volume: 5332.1 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No