Information card for entry 7006061

Structure parameters

• Formula: C38 H36 Cl2 Cu3 N6 O14
• Calculated formula: C38 H33 Cl2 Cu3 N6 O14
• SMILES: [Cu]123[N](O[Cu]45([n]6ccccc6C(=[N]4O[Cu]4([N](O2)=C(c2[n]4cccc2)c2ccccc2)[OH]35)c2ccccc2)[OH]C)=C(c2[n]1cccc2)c1ccccc1.OC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Copper inverse-9-metallacrown-3 compounds showing antisymmetric magnetic behaviour.
• Authors of publication: Afrati, Tereza; Dendrinou-Samara, Catherine; Raptopoulou, Catherine; Terzis, Aris; Tangoulis, Vassilis; Kessissoglou, Dimitris P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 44
• Pages of publication: 5156 - 5164
• a: 16.264 ± 0.008 Å
• b: 15.696 ± 0.011 Å
• c: 17.25 ± 0.011 Å
• α: 90°
• β: 96.59 ± 0.03°
• γ: 90°
• Cell volume: 4374 ± 5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• 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: 0.0987
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No