Information card for entry 7006060

Structure parameters

• Formula: C37 H30 Cl2 Cu3 N6 O8
• Calculated formula: C37 H30 Cl2 Cu3 N6 O8
• SMILES: [Cu]123[N](O[Cu]456[N](O[Cu]7([n]8ccccc8C(=[N]7O2)c2ccccc2)([O]35C)[Cl]6)=C(c2[n]4cccc2)c2ccccc2)=C(c2[n]1cccc2)c1ccccc1.[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: 8.085 ± 0.005 Å
• b: 30.75 ± 0.02 Å
• c: 15.438 ± 0.009 Å
• α: 90°
• β: 101 ± 0.03°
• γ: 90°
• Cell volume: 3768 ± 4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No