Information card for entry 4305344

Structure parameters

• Formula: C36 H30 Cl2 Cu3 N6 O13
• Calculated formula: C36 H30 Cl2 Cu3 N6 O13
• SMILES: [Cu]123([n]4ccccc4C(=[N]1O[Cu]145([n]6ccccc6C(=[N]1O[Cu]1([N](O2)=C(c2[n]1cccc2)c1ccccc1)([OH]34)[OH2]5)c1ccccc1)OCl(=O)(=O)=O)c1ccccc1)OCl(=O)(=O)=O
• Title of publication: Experimental and Theoretical Study of the Antisymmetric Magnetic Behavior of Copperinverse-9-Metallacrown-3 Compounds
• Authors of publication: Tereza Afrati; Catherine Dendrinou-Samara; Catherine Raptopoulou; Aris Terzis; Vassilis Tangoulis; Athanassios Tsipis; Dimitris P. Kessissoglou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7545 - 7555
• a: 37.57 ± 0.03 Å
• b: 7.956 ± 0.006 Å
• c: 29.53 ± 0.02 Å
• α: 90°
• β: 115.67 ± 0.02°
• γ: 90°
• Cell volume: 7956 ± 10 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No