Information card for entry 4317937

Structure parameters

• Formula: C51 H62 F9 N8 O20 S3 Tb
• Calculated formula: C51 H56 F9 N8 O20 S3 Tb
• SMILES: [Tb]1234567([O]=C(NCC(=O)c8ccccc8)C[N]84CC[N]5(CC[N]6(CC[N]7(CC8)CC(=[O]3)NCC(=O)c3ccccc3)CC(=[O]2)NCC(=O)c2ccccc2)CC(=[O]1)NCC(=O)c1ccccc1)[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O
• Title of publication: Highly Luminescent, Visible-Emitting Lanthanide Macrocyclic Chelates Stable in Water and Derived from the Cyclen Framework
• Authors of publication: Gaël Zucchi; Anne-Claire Ferrand; Rosario Scopelliti; Jean-Claude G. Bünzli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2459 - 2465
• a: 13.308 ± 0.003 Å
• b: 14.338 ± 0.003 Å
• c: 16.13 ± 0.003 Å
• α: 101.37 ± 0.03°
• β: 96.16 ± 0.03°
• γ: 98.6 ± 0.03°
• Cell volume: 2953.6 ± 1.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No