Information card for entry 1572172

Structure parameters

• Formula: C22 H36 B2 F6 N6 O2 Zn
• Calculated formula: C22 H36 B2 F6 N6 O2 Zn
• Title of publication: A versatile fluorinated azamacrocyclic chelator enabling ¹⁸F PET or ¹⁹F MRI: a first step towards new multimodal and smart contrast agents.
• Authors of publication: Sire, Charline; Meneyrol, Vincent; Saffon-Merceron, Nathalie; Terreno, Enzo; Garello, Francesca; Tei, Lorenzo; Jestin, Emmanuelle; Tripier, Raphaël; Troadec, Thibault
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 33
• Pages of publication: 13550 - 13557
• a: 17.1147 ± 0.0008 Å
• b: 9.0627 ± 0.0005 Å
• c: 16.9949 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2636 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No