Information card for entry 7061835

Structure parameters

• Formula: C46 H37 B Cu F4 N5 P2
• Calculated formula: C46 H37 B Cu F4 N5 P2
• SMILES: [Cu]1([n]2cccnc2n2[n]1nc1ccccc21)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[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: 11.5371 ± 0.0007 Å
• b: 13.8789 ± 0.0007 Å
• c: 14.6175 ± 0.0008 Å
• α: 76.379 ± 0.002°
• β: 75.218 ± 0.002°
• γ: 80.553 ± 0.002°
• Cell volume: 2185.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No