Information card for entry 7101885

Structure parameters

• Formula: C48 H56 Cl3 Er F3 K N6 O10 S
• Calculated formula: C48 H56 Cl3 Er F3 K N6 O10 S
• SMILES: [K]123([O]4[Er]56789([n]%10c%11c4cccc%11ccc%10C(=[O]5)N(CC)CC)([n]4c5c([O]16)cccc5ccc4C(=[O]7)N(CC)CC)[n]1c4c([O]28)cccc4ccc1C(=[O]9)N(CC)CC)[O]=S(=O)(C(F)(F)F)O[K]12([O]4[Er]56789([n]%10c%11c4cccc%11ccc%10C(=[O]5)N(CC)CC)([n]4c5c([O]16)cccc5ccc4C(=[O]7)N(CC)CC)[n]1c4c([O]28)cccc4ccc1C(=[O]9)N(CC)CC)[O]=S(=O)(C(F)(F)F)O3.CCOCC.ClC(Cl)Cl.CCOCC.ClC(Cl)Cl
• Title of publication: Enhancement of near-IR emission by bromine substitution in lanthanide complexes with 2-carboxamide-8-hydroxyquinoline.
• Authors of publication: Albrecht, Markus; Osetska, Olga; Klankermayer, Jürgen; Fröhlich, Roland; Gumy, Frédéric; Bünzli, Jean-Claude G
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 18
• Pages of publication: 1834 - 1836
• a: 13.531 ± 0.001 Å
• b: 15.467 ± 0.001 Å
• c: 15.721 ± 0.001 Å
• α: 115.44 ± 0.01°
• β: 110.2 ± 0.01°
• γ: 91.18 ± 0.01°
• Cell volume: 2732.4 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No