Information card for entry 7131162

Structure parameters

• Formula: C24 H43.5 Cu N8 O8.75
• Calculated formula: C24 H43.5 Cu N8 O8.75
• SMILES: [Cu]1234[N]5(CC[N]61CCC[NH]2CC[N]3(CCC5)CC6)Cc1[n]4c(cc(c1)c1nnn(c1)CCC(=O)[O-])C(=O)[O-].O.O.O.O.O
• Title of publication: Highly inert Cu(ii) complexes of C-aryl bifunctional cyclam-picolinates with remarkable 64Cu-labelling and biodistribution
• Authors of publication: Pineau, Julie; Lima, Luís M. P.; Le Roy, Marie M.; Marionneau-Lambot, Séverine; Cordier, Marie; Le Saëc, Patricia; Zeevaart, Jan Rijn; Driver, Cathryn H. S.; Faivre-Chauvet, Alain; Le Bris, Nathalie; Tripier, Raphaël
• Journal of publication: Chemical Communications
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 7
• Pages of publication: 888 - 891
• a: 16.6398 ± 0.0008 Å
• b: 22.4361 ± 0.0009 Å
• c: 30.5104 ± 0.0015 Å
• α: 90°
• β: 97.393 ± 0.002°
• γ: 90°
• Cell volume: 11295.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No