Information card for entry 1512888

Structure parameters

• Formula: C46 H44 Cl2 Cu3 N8 O22
• Calculated formula: C46 H44 Cl2 Cu3 N8 O22
• SMILES: [Cu]123([OH]C)[N]4=C5C(O[Cu]6(O5)(OCl(=O)(=O)=O)(OC5C(O6)=[N]6[Cu]78([OH]C)[N]=5c5c(C(=[N]8CC[N]7=C(c7c6cccc7)C(=O)OC)C(=O)OC)cccc5)OCl(=O)(=O)=O)=[N]1c1ccccc1C(=[N]2CC[N]3=C(C(=O)OC)c1c4cccc1)C(=O)OC
• Title of publication: Polynuclear complexes of a new macrocyclic oxamide metalloligand: Syntheses, crystal structures and deoxyribonucleic acid cleavage and magnetic properties
• Authors of publication: Xiao-Ming Shi; Chang-Xin Li; Xiao-Zeng Li; Shi Ren; Li-Na Zhu
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 395
• Pages of publication: 197 - 202
• a: 10.933 ± 0.002 Å
• b: 19.912 ± 0.004 Å
• c: 13.023 ± 0.003 Å
• α: 90°
• β: 114.42 ± 0.03°
• γ: 90°
• Cell volume: 2581.5 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No