Information card for entry 1571923

Structure parameters

• Formula: C26 H32 Cl In N6 O12
• Calculated formula: C26 H32 Cl In N6 O12
• 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: 30.4838 ± 0.0004 Å
• b: 30.4838 ± 0.0004 Å
• c: 17.4815 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14068.5 ± 0.4 ų
• Cell temperature: 301.2 K
• Ambient diffraction temperature: 301.2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0655
• 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