Information card for entry 4029150

Structure parameters

• Formula: C28 H42 Br Cl Cu N4 O5
• Calculated formula: C28 H42 Br Cl Cu N4 O5
• SMILES: C1C(C[N]2(CC[N]34CCC[N]5(CC[N]1(CC3)[Cu]245Br)Cc1ccccc1)Cc1ccccc1)CCO.Cl(=O)(=O)(=O)[O-]
• Title of publication: Full Control of the Regiospecific N-Functionalization of C-Functionalized Cyclam Bisaminal Derivatives and Application to the Synthesis of their TETA, TE2A, and CB-TE2A Analogues.
• Authors of publication: Camus, Nathalie; Halime, Zakaria; Le Bris, Nathalie; Bernard, Hélène; Platas-Iglesias, Carlos; Tripier, Raphaël
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 1885 - 1899
• a: 13.0582 ± 0.0009 Å
• b: 10.94 ± 0.0007 Å
• c: 20.2904 ± 0.0013 Å
• α: 90°
• β: 91.285 ± 0.006°
• γ: 90°
• Cell volume: 2897.9 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2068
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No