Information card for entry 7061838

Structure parameters

• Formula: C29 H52 B Cu F4 N6 O2 P2
• Calculated formula: C29 H52 B Cu F4 N6 O2 P2
• SMILES: [Cu]1([n]2nc3c(n2c2[n]1c(nc(n2)OC)OC)cccc3)([P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C.[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: 10.1027 ± 0.0006 Å
• b: 12.86 ± 0.0009 Å
• c: 13.8962 ± 0.001 Å
• α: 95.446 ± 0.003°
• β: 100.595 ± 0.002°
• γ: 93.419 ± 0.002°
• Cell volume: 1761.1 ± 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: 0.0318
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No