Information card for entry 7131311

Structure parameters

• Formula: C24 H27 Bi N4 O9
• Calculated formula: C24 H27 Bi N4 O9
• SMILES: [Bi]123456[n]7c(C(=O)O)cccc7C[N]1([C@@H]1CCCC[C@H]1[N]2(Cc1cccc(C(=O)O5)[n]31)CC(=O)O6)CC(=O)O4.O
• Title of publication: Rigid H₄OCTAPA derivatives as model chelators for the development of Bi(III)-based radiopharmaceuticals.
• Authors of publication: Lucio-Martínez, Fátima; Esteban-Gómez, David; Valencia, Laura; Horváth, Dávid; Szücs, Dániel; Fekete, Anikó; Szikra, Dezső; Tircsó, Gyula; Platas-Iglesias, Carlos
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 23
• Pages of publication: 3443 - 3446
• a: 8.9617 ± 0.0003 Å
• b: 13.5542 ± 0.0005 Å
• c: 20.2007 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2453.75 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No