Information card for entry 7008606

Structure parameters

• Formula: C12 H12 N2 O2 S2 Zn
• Calculated formula: C12 H12 N2 O2 S2 Zn
• SMILES: c12c(cccn1C)O[Zn]1([S]=2)Oc2c(n(C)ccc2)=[S]1
• 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: 25.738 ± 0.003 Å
• b: 8.2241 ± 0.0009 Å
• c: 12.2965 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2602.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0806
• 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