Information card for entry 7021874

Structure parameters

• Formula: C34 H24 F12 N5 O8 Tb
• Calculated formula: C34 H24 F12 N5 O8 Tb
• SMILES: [Tb]123456([n]7c(cc(cc7C(=O)O4)C(F)(F)F)c4[n]1c(C(=O)O6)cc(c4)C(F)(F)F)OC(=O)c1[n]3c(c3[n]2c(C(=O)O5)cc(C(F)(F)F)c3)cc(c1)C(F)(F)F.[NH+](CC)(CC)CC
• Title of publication: 4,4'-Bis(trifluoromethyl)-2,2'-bipyridine - a multipurpose ligand scaffold for lanthanoid-based luminescence/(19)F NMR probes.
• Authors of publication: Güden-Silber, Tuba; Klein, Kathrin; Seitz, Michael
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 38
• Pages of publication: 13882 - 13888
• a: 10.181 ± 0.012 Å
• b: 11.591 ± 0.012 Å
• c: 16.455 ± 0.018 Å
• α: 78.15 ± 0.03°
• β: 85.49 ± 0.03°
• γ: 84.13 ± 0.03°
• Cell volume: 1887 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No