Information card for entry 7208744

Structure parameters

• Formula: C18 H24 Cl2 Cu N2 O9 S2
• Calculated formula: C18 H24 Cl2 Cu N2 O9 S2
• SMILES: [Cu]12([OH2])(OCl(=O)(=O)=O)[S]3Cc4cc(CSCC[N]1(CC3)Cc1[n]2cccc1)ccc4.Cl(=O)(=O)(=O)[O-]
• Title of publication: Macrocycles incorporating isomeric arms: synthesis and crystal structures of ligands and their mono-, di- and polynuclear supramolecular complexes
• Authors of publication: Park, Sunhong; Lee, Seul-Gi; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sun
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6515
• a: 8.41 ± 0.0008 Å
• b: 9.2205 ± 0.001 Å
• c: 15.1951 ± 0.0017 Å
• α: 90°
• β: 93.107 ± 0.005°
• γ: 90°
• Cell volume: 1176.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No