Information card for entry 4316597

Structure parameters

• Formula: C23 H26 N9 O15 Tb
• Calculated formula: C23 H26 N9 O15 Tb
• SMILES: [Tb]12345([N]6=C(OCC6)c6[n]1c(ccc6)C1=[N]2CCO1)([N]1CCOC=1c1[n]3c(ccc1)C1=[N]4CCO1)(ON(=[O]5)=O)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].CO
• 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: 9.7791 ± 0.0002 Å
• b: 10.1722 ± 0.0002 Å
• c: 15.3368 ± 0.0003 Å
• α: 83.573 ± 0.001°
• β: 78.307 ± 0.001°
• γ: 85.63 ± 0.001°
• Cell volume: 1482.33 ± 0.05 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No