Information card for entry 1559136

Structure parameters

• Formula: C39 H49 Cu F6 N6 O0.5 P
• Calculated formula: C39 H49 Cu F6 N6 O0.5 P
• 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: 11.46796 ± 0.00015 Å
• b: 19.4563 ± 0.0002 Å
• c: 17.9268 ± 0.0003 Å
• α: 90°
• β: 106.331 ± 0.0015°
• γ: 90°
• Cell volume: 3838.51 ± 0.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.038
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No