Information card for entry 7057499

Structure parameters

• Formula: C16.5 H44 Cl Cu2 N4 O13.5 P2
• Calculated formula: C16.5 H44 Cl Cu2 N4 O13.5 P2
• Title of publication: Optimization of the selectivity and rate of copper radioisotope complexation: formation and dissociation kinetic studies of 1,4,8-trimethylcyclam-based ligands with different coordinating pendant arms
• Authors of publication: Paúrová, Monika; David, Tomáš; Císařová, Ivana; Lubal, Přemysl; Hermann, Petr; Kotek, Jan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 14
• Pages of publication: 11908
• a: 20.9911 ± 0.0014 Å
• b: 8.5375 ± 0.0005 Å
• c: 15.9311 ± 0.0009 Å
• α: 90°
• β: 93.605 ± 0.002°
• γ: 90°
• Cell volume: 2849.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No