Information card for entry 4344564

Structure parameters

• Formula: C18 H30 Cl2 Cu N6 O8 S2
• Calculated formula: C18 H30 Cl2 Cu N6 O8 S2
• SMILES: C1[N]23CCC[NH]4CC[N]56[Cu]34([n]3c(C2)scc3)([NH](C1)CCC5)[n]1c(C6)scc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Cyclams with Ambidentate Methylthiazolyl Pendants for Stable, Inert, and Selective Cu(II) Coordination.
• Authors of publication: Rodríguez-Rodríguez, Aurora; Halime, Zakaria; Lima, Luís M P; Beyler, Maryline; Deniaud, David; Le Poul, Nicolas; Delgado, Rita; Platas-Iglesias, Carlos; Patinec, Véronique; Tripier, Raphaël
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 619 - 632
• a: 9.5052 ± 0.0003 Å
• b: 14.0494 ± 0.0005 Å
• c: 10.2388 ± 0.0004 Å
• α: 90°
• β: 109.904 ± 0.004°
• γ: 90°
• Cell volume: 1285.64 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No