Information card for entry 4334067

Structure parameters

• Formula: C28 H66 Cl8 Cu6 N14 O60
• Calculated formula: C28 H18 Cl8 Cu6 N14 O60
• SMILES: [OH2][Cu]123OC4c5cccc[n]5[Cu]([OH2])([OH2])([OH2])[N]=4c4[n]2[n]2c([nH]4)[N]4=C(c5cccc[n]5[Cu]4([OH2])([OH2])([OH2])OCl(=O)(=O)=O)O[Cu]42([n]2[n]1c([nH]c2[N]1=C(c2cccc[n]2[Cu]1([OH2])([OH2])[OH2])O4)[N]1=C(c2cccc[n]2[Cu]1([OH2])([OH2])([OH2])OCl(=O)(=O)=O)O3)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O
• Title of publication: Novel Hexanuclear Copper(II) Complex Built from a Simple Tetrachelating Triazole Ligand: Synthesis, Structure, and Magnetism
• Authors of publication: J. Hernández-Gil; N. Ovèjak; S. Ferrer; F. Lloret; A. Castiñeiras
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2289 - 2291
• a: 10.733 ± 0.0003 Å
• b: 13.258 ± 0.0003 Å
• c: 15.474 ± 0.0005 Å
• α: 67.589 ± 0.002°
• β: 76.747 ± 0.002°
• γ: 71.487 ± 0.002°
• Cell volume: 1915.52 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2984
• Weighted residual factors for all reflections included in the refinement: 0.3329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No