Information card for entry 7009645

Structure parameters

• Formula: C14 H26 Cu N4 O4
• Calculated formula: C14 H22 Cu N4 O4
• SMILES: C1C[N]23CC[N]4(CC[N]56CC[N]1(C)[Cu]346(OC(=O)C2)OC(=O)C5)C
• Title of publication: Synthesis and characterization of the tetraazamacrocycle 4,10-dimethyl-1,4,7,10-tetraazacyclododecane-1,7-diacetic acid (H2Me2DO2A) and of its neutral copper(II) complex [Cu(Me2DO2A)]. A new 64Cu-labeled macrocyclic complex for positron emission tomography imaging †
• Authors of publication: Barbaro, Pierluigi; Bianchini, Claudio; Capannesi, Geraldo; Di Luca, Lorella; Laschi, Franco; Petroni, Debora; Salvadori, Piero A.; Vacca, Alberto; Vizza, Francesco
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 14
• Pages of publication: 2393
• a: 24.419 ± 0.005 Å
• b: 31.207 ± 0.005 Å
• c: 8.475 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6458 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.0835
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No