Information card for entry 1559139

Structure parameters

• Formula: C45 H50 Cu F3 N6 O2
• Calculated formula: C45 H50 Cu F3.003 N6 O2
• Title of publication: Triboluminescence of a new family of CuI-NHC complexes in crystalline solid and in amorphous polymer films
• Authors of publication: Karimata, Ayumu; Patil, Pradnya H.; Fayzullin, Robert R.; Khaskin, Eugene; Lapointe, Sébastien; Khusnutdinova, Julia R.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 19.77529 ± 0.00005 Å
• b: 13.53091 ± 0.00004 Å
• c: 15.04125 ± 0.00005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4024.7 ± 0.02 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No