Information card for entry 7008599

Structure parameters

• Formula: C12 H10 O4 S2 Zn
• Calculated formula: C12 H10 O4 S2 Zn
• SMILES: [Zn]12([S]=C3C(O1)=C(OC=C3)C)[S]=C1C=COC(=C1O2)C
• 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: 7.4514 ± 0.0007 Å
• b: 23.556 ± 0.002 Å
• c: 7.3272 ± 0.0007 Å
• α: 90°
• β: 91.579 ± 0.002°
• γ: 90°
• Cell volume: 1285.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No