Information card for entry 7111779

Structure parameters

• Formula: C20 H20 Cl2 Cu O18
• Calculated formula: C20 H20 Cl2 Cu O18
• SMILES: CC1=CC2c3c(=[O][Cu]4([O]=2)([OH2])([O]=C2C=C(C)Oc5c2c(=[O]4)oc(c5)C)[OH2])oc(cc3O1)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Synthesis and structural characterization of a fused bispyrone and preparation of the first metal bispyrylium complexes
• Authors of publication: Waynant, Kristopher V.; White, James D.; Zakharov, Lev
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 5304 - 5306
• a: 9.9449 ± 0.001 Å
• b: 12.6414 ± 0.0013 Å
• c: 10.4593 ± 0.0011 Å
• α: 90°
• β: 95.359 ± 0.002°
• γ: 90°
• Cell volume: 1309.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0251
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No