Information card for entry 7233197

Structure parameters

• Chemical name: tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate) mono(bathophenanthroline)erbium(III)
• Formula: C48 H46 Er F9 N2 O6
• Calculated formula: C48 H46 Er F9 N2 O6
• SMILES: [Er]1234([n]5ccc(c6c5c5[n]1ccc(c5cc6)c1ccccc1)c1ccccc1)([O]=C(C=C(C(F)(F)F)O2)C(C)(C)C)(OC(=CC(=[O]3)C(F)(F)F)C(C)(C)C)[O]=C(C(F)(F)F)C=C(C(C)(C)C)O4
• Title of publication: Novel erbium(III) fluorinated beta-diketonate complexes with N,N-donors for optoelectronics: from synthesis to solution-processed devices
• Authors of publication: Pablo Martin-Ramos; Manuela Ramos Silva; Carmen Coya; Carlos Zaldo; Angel Luis Alvarez; Susana Alvarez-Garcia; Ana M. Matos Beja; Jesus Martin-Gil
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2013
• Journal volume: 1
• Pages of publication: 2725 - 2734
• a: 16.463 ± 0.0005 Å
• b: 14.2801 ± 0.0004 Å
• c: 21.6052 ± 0.0007 Å
• α: 90°
• β: 99.901 ± 0.002°
• γ: 90°
• Cell volume: 5003.6 ± 0.3 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1331
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No