Information card for entry 4029148

Structure parameters

• Formula: C52 H78 Br2 Cl2 Cu2 N8 O11
• Calculated formula: C52 H78 Br2 Cl2 Cu2 N8 O11
• 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: 13.3503 ± 0.0014 Å
• b: 14.8457 ± 0.0014 Å
• c: 15.8604 ± 0.0014 Å
• α: 92.71 ± 0.007°
• β: 94.643 ± 0.008°
• γ: 110.551 ± 0.009°
• Cell volume: 2924.1 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1745
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No