Information card for entry 1571925

Structure parameters

• Formula: C26 H37 N6 O11 Sc
• Calculated formula: C26 H37 N6 O11 Sc
• Title of publication: PYTA: a universal chelator for advancing the theranostic palette of nuclear medicine.
• Authors of publication: Simms, Megan E.; Li, Zhiyao; Sibley, Megan M.; Ivanov, Alexander S.; Lara, Caroline M.; Johnstone, Timothy C.; Kertesz, Vilmos; Fears, Amanda; White, Frankie D.; Thorek, Daniel L. J.; Thiele, Nikki A.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 11279 - 11286
• a: 37.2521 ± 0.0006 Å
• b: 11.0181 ± 0.0002 Å
• c: 14.5531 ± 0.0002 Å
• α: 90°
• β: 90.106 ± 0.001°
• γ: 90°
• Cell volume: 5973.27 ± 0.17 ų
• Cell temperature: 300.4 K
• Ambient diffraction temperature: 300.4 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No