Information card for entry 7061842

Structure parameters

• Formula: C28 H49 B Cu F4 N5 P2
• Calculated formula: C28 H49 B Cu F4 N5 P2
• SMILES: [Cu]1([n]2n(c3ccccc3n2)c2[n]1cccn2)([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: 13.5696 ± 0.0006 Å
• b: 15.0666 ± 0.0007 Å
• c: 16.2774 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3327.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No