Information card for entry 7038790

Structure parameters

• Formula: C14 H21 Cl2 N5 O8 S2 Zn
• Calculated formula: C14 H21 Cl2 N5 O8 S2 Zn
• SMILES: C1C[N]23CC[NH]4CC[N]51Cc1[n](ccs1)[Zn]345([n]1c(C2)scc1)OCl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Improving the stability and inertness of Cu(ii) and Cu(i) complexes with methylthiazolyl ligands by tuning the macrocyclic structure.
• Authors of publication: Le Fur, Mariane; Beyler, Maryline; Le Poul, Nicolas; Lima, Luís M P; Le Mest, Yves; Delgado, Rita; Platas-Iglesias, Carlos; Patinec, Véronique; Tripier, Raphaël
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 7406 - 7420
• a: 9.189 ± 0.0003 Å
• b: 10.7795 ± 0.0003 Å
• c: 22.5102 ± 0.0007 Å
• α: 90°
• β: 93.131 ± 0.003°
• γ: 90°
• Cell volume: 2226.37 ± 0.12 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No