Information card for entry 7032767

Structure parameters

• Chemical name: Tris(1,1,1-trifluoro-2,4-pentanedionate)mono(5-nitro-1,10-phenanthroline)erbium(III)
• Formula: C27 H19 Er F9 N3 O8
• Calculated formula: C27 H19 Er F9 N3 O8
• SMILES: [Er]1234([O]=C(C=C(O1)C(F)(F)F)C)(OC(=CC(=[O]3)C(F)(F)F)C)([n]1cccc3cc(c5ccc[n]2c5c13)N(=O)=O)OC(=CC(=[O]4)C)C(F)(F)F
• Title of publication: Active layer solution-processed NIR-OLEDs based on ternary erbium(iii) complexes with 1,1,1-trifluoro-2,4-pentanedione and different N,N-donors.
• Authors of publication: Martín-Ramos, P; Coya, C.; Lavín, V; Martín, I R; Silva, M. Ramos; Silva, P. S. Pereira; García-Vélez, M; Alvarez, A. L.; Martín-Gil, J
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 48
• Pages of publication: 18087 - 18096
• a: 9.7956 ± 0.0009 Å
• b: 14.8137 ± 0.0015 Å
• c: 24.0161 ± 0.0018 Å
• α: 90°
• β: 114.072 ± 0.003°
• γ: 90°
• Cell volume: 3181.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1459
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No