Information card for entry 7061837

Structure parameters

• Formula: C61 H52 B Cu F4 N6 O4 P2
• Calculated formula: C61 H52 B Cu F4 N6 O4 P2
• SMILES: [Cu]12([P](c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)(c1ccccc1)c1ccccc1)[n]1n(c3c(n1)cccc3)c1[n]2c(nc(n1)Oc1ccccc1)Oc1ccccc1.[B](F)(F)(F)[F-].O(CC)CC
• 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: 11.3664 ± 0.0005 Å
• b: 12.6813 ± 0.0006 Å
• c: 20.9098 ± 0.001 Å
• α: 96.034 ± 0.002°
• β: 105.307 ± 0.002°
• γ: 106.96 ± 0.002°
• Cell volume: 2725.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0333
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No