Information card for entry 4316596

Structure parameters

• Formula: C44 H50 Br4 N21 O40 Tb3
• Calculated formula: C44 H40 Br4 N21 O40 Tb3
• SMILES: [Tb]12345([N]6CCOC=6c6cc(cc(C7=[N]2CCO7)[n]16)Br)([N]1CCOC=1c1cc(cc(C2=[N]4CCO2)[n]31)Br)(ON(=[O]5)=O)ON(=O)=O.[Tb]12345([N]6CCOC=6c6cc(cc(C7=[N]2CCO7)[n]16)Br)([N]1CCOC=1c1cc(cc(C2=[N]4CCO2)[n]31)Br)(ON(=[O]5)=O)ON(=O)=O.[Tb]12345(ON(=[O]3)=O)(ON(=[O]4)=O)([O]=N(=O)O1)([O]=N(=O)O2)[O]=N(=O)[O]5.O.O.O.O.O
• 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: 15.612 ± 0.003 Å
• b: 14.33 ± 0.003 Å
• c: 16.271 ± 0.003 Å
• α: 90°
• β: 92.58 ± 0.03°
• γ: 90°
• Cell volume: 3636.5 ± 1.2 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No