Information card for entry 7011512

Structure parameters

• Formula: C16 H48 Cl2 Cu O16 S8
• Calculated formula: C16 H48 Cl2 Cu O16 S8
• SMILES: CS(C)=[O][Cu]([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C.CS(C)=O.[O-]Cl(=O)(=O)=O.CS(C)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Structure of Jahn‒Teller distorted solvated copper(II) ions in solution, and in solids with apparently regular octahedral coordination geometry
• Authors of publication: Ingmar Persson; Per Persson; Magnus Sandström; Ann-Sofi Ullström
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 1256 - 1265
• a: 9.772 ± 0.004 Å
• b: 10.551 ± 0.004 Å
• c: 11.563 ± 0.004 Å
• α: 64.237 ± 0.006°
• β: 71.779 ± 0.006°
• γ: 87.448 ± 0.007°
• Cell volume: 1014 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1015
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.665
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No