Information card for entry 7061836

Structure parameters

• Formula: C49 H42 B Cu F4 N6 O3 P2
• Calculated formula: C49 H42 B Cu F4 N6 O3 P2
• SMILES: [Cu]12([n]3nc4c(n3c3[n]1c(nc(n3)OCC)OCC)cccc4)[P](c1ccccc1)(c1ccccc1)c1ccccc1Oc1c([P]2(c2ccccc2)c2ccccc2)cccc1.[B](F)(F)(F)[F-]
• Title of publication: Visible-emitting Cu(i) complexes with N-functionalized benzotriazole-based ligands
• Authors of publication: Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 39
• Pages of publication: 18938 - 18951
• a: 14.713 ± 0.0012 Å
• b: 23.4115 ± 0.0016 Å
• c: 14.0533 ± 0.0012 Å
• α: 90°
• β: 106.376 ± 0.003°
• γ: 90°
• Cell volume: 4644.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.1067
• Weighted residual factors for significantly intense reflections: 0.2984
• Weighted residual factors for all reflections included in the refinement: 0.3056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No