Information card for entry 7062329

Structure parameters

• Formula: C54 H43 B Cu F4 N7 O P2
• Calculated formula: C54 H43 B Cu F4 N7 O P2
• SMILES: [Cu]12([P](c3ccccc3Oc3c([P]1(c1ccccc1)c1ccccc1)cccc3)(c1ccccc1)c1ccccc1)[n]1cc(c3c[nH]nc3)ccc1c1[n]2cc(cc1)c1c[nH]nc1.[B](F)(F)(F)[F-].N#CC
• Title of publication: Heteroleptic copper(i) complexes bearing functionalized 1H-pyrazole-bipyridine ligands: synthesis, photophysical properties, crystal structures, and applications in halogen sensing
• Authors of publication: Tong, Jin; Zhao, Li-Rong; Zhang, Jin; Wang, Xia-Yan; Yu, Yan-Min; Yu, Shu-Yan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 9
• Pages of publication: 4374 - 4385
• a: 11.148 ± 0.002 Å
• b: 14.447 ± 0.003 Å
• c: 16.185 ± 0.004 Å
• α: 95.899 ± 0.007°
• β: 106.846 ± 0.008°
• γ: 95.37 ± 0.007°
• Cell volume: 2460.7 ± 0.9 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No