Information card for entry 1559137

Structure parameters

• Formula: C44 H58 Cl2 Cu F6 N6 P
• Calculated formula: C44 H58 Cl2 Cu F6 N6 P
• SMILES: [Cu]12([n]3c4C[N]2(Cc2[n]1c(ccc2)CN(Cc3ccc4)C)C)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• 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: 12.1264 ± 0.0007 Å
• b: 18.4915 ± 0.0015 Å
• c: 19.9843 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4481.2 ± 0.5 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No