Information card for entry 4316592

Structure parameters

• Formula: C42 H42 F9 N12 O15 S3 Tb
• Calculated formula: C42 H42 F9 N12 O15 S3 Tb
• SMILES: [Tb]123456([N]7=C(OCC7)c7[n]1c(C1OCC[N]2=1)ccc7)([N]1=C(OCC1)c1[n]3c(C2OCC[N]4=2)ccc1)[n]1c(C2OCC[N]5=2)cccc1C1OCC[N]6=1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC.N#CC
• Title of publication: Para-Derivatized Pybox Ligands As Sensitizers in Highly Luminescent Ln(III) Complexes
• Authors of publication: Ana de Bettencourt-Dias; Patrick S. Barber; Subha Viswanathan; Daniel T. de Lill; Alexandra Rollett; George Ling; Sultan Altun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8848 - 8861
• a: 12.3478 ± 0.0002 Å
• b: 15.0017 ± 0.0002 Å
• c: 16.1476 ± 0.0004 Å
• α: 100.252 ± 0.001°
• β: 100.943 ± 0.001°
• γ: 113.049 ± 0.001°
• Cell volume: 2594.8 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0215
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No