Information card for entry 1571924

Structure parameters

• Formula: C26 H40 Cu N6 O12
• Calculated formula: C26 H40 Cu N6 O12
• SMILES: c12cccc3[n]1[Cu]1456[n]7c(C[N]4(CC(=O)O)CC[N]1(C3)CC(=O)[O-])cccc7C[N]6(CC(=O)O)CC[N]5(C2)CC(=O)[O-].O.O.O.O
• 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: 13.012 ± 0.005 Å
• b: 14.323 ± 0.005 Å
• c: 15.919 ± 0.006 Å
• α: 90°
• β: 99.63 ± 0.02°
• γ: 90°
• Cell volume: 2925 ± 1.9 ų
• Cell temperature: 300.8 K
• Ambient diffraction temperature: 300.8 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: 0.0461
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No