Information card for entry 7008598

Structure parameters

• Formula: C12 H12 Cu O5 S2
• Calculated formula: C12 H10 Cu O5 S2
• SMILES: C12C=COC(=C2O[Cu]2(OC3C(C=COC=3C)=[S]2)[S]=1)C.O
• Title of publication: Synthesis, structure and spectroscopy of new thiopyrone and hydroxypyridinethione transition-metal complexes.
• Authors of publication: Lewis, Jana A.; Tran, Ba L.; Puerta, David T.; Rumberger, Evan M.; Hendrickson, David N.; Cohen, Seth M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 15
• Pages of publication: 2588 - 2596
• a: 8.1794 ± 0.0011 Å
• b: 11.3535 ± 0.0015 Å
• c: 14.2539 ± 0.0019 Å
• α: 90°
• β: 96.253 ± 0.002°
• γ: 90°
• Cell volume: 1315.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0759
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No