Information card for entry 1559138

Structure parameters

• Formula: C70.18 H76.7 B Cu N6 O
• Calculated formula: C70.175 H76.7 B Cu N6 O
• 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: 19.42866 ± 0.00014 Å
• b: 20.15442 ± 0.00013 Å
• c: 30.18361 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11819.1 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No