Information card for entry 7008605

Structure parameters

• Formula: C12 H12 Cu N2 O2 S2
• Calculated formula: C12 H12 Cu N2 O2 S2
• SMILES: [Cu]12(OC3C(=[S]1)N(C)C=CC=3)[S]=C1N(C)C=CC=C1O2
• 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: 7.0152 ± 0.0006 Å
• b: 14.9663 ± 0.0013 Å
• c: 12.7659 ± 0.0011 Å
• α: 90°
• β: 105.918 ± 0.001°
• γ: 90°
• Cell volume: 1288.92 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0463
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No