Information card for entry 1572171

Structure parameters

• Formula: C22 H36 B2 F6 I6 N6
• Calculated formula: C22 H36 B2 F6 I6 N6
• 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: 12.8808 ± 0.0005 Å
• b: 12.9692 ± 0.0005 Å
• c: 13.6306 ± 0.0005 Å
• α: 75.784 ± 0.003°
• β: 67.305 ± 0.003°
• γ: 60.961 ± 0.003°
• Cell volume: 1831.85 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No