Information card for entry 4121992

Structure parameters

• Formula: C50 H72 Cl2 N10 O22
• Calculated formula: C50 H72 Cl4 N10 O22
• Title of publication: A macrocyclic chelator with unprecedented th(4+) affinity.
• Authors of publication: Pham, Tiffany A.; Xu, Jide; Raymond, Kenneth N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 25
• Pages of publication: 9106 - 9115
• a: 11.0189 ± 0.0006 Å
• b: 8.3701 ± 0.0004 Å
• c: 29.9278 ± 0.0015 Å
• α: 90°
• β: 94.475 ± 0.002°
• γ: 90°
• Cell volume: 2751.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No