Information card for entry 7131310

Structure parameters

• Formula: C23 H33 Bi N4 O13
• Calculated formula: C23 H33 Bi N4 O13
• SMILES: [Bi]1234567[O]=C(O)C[N]5(Cc5[n]6c(ccc5)C(=O)O3)[C@H]3CCC[C@@H]3[N]7(Cc3[n]4c(C(=O)O1)ccc3)CC(=O)O2.O.O.O.O.O.[Bi]1234567[O]=C(O)C[N]5(Cc5[n]6c(ccc5)C(=O)O3)[C@@H]3CCC[C@H]3[N]7(Cc3[n]4c(C(=O)O1)ccc3)CC(=O)O2.O.O.O.O.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: 10.0759 ± 0.0007 Å
• b: 11.0409 ± 0.0007 Å
• c: 12.3655 ± 0.0007 Å
• α: 102.261 ± 0.002°
• β: 95.473 ± 0.002°
• γ: 92.621 ± 0.002°
• Cell volume: 1335.04 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0122
• Residual factor for significantly intense reflections: 0.0119
• Weighted residual factors for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections included in the refinement: 0.0286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No