Information card for entry 7111781

Structure parameters

• Formula: C20 H20 Cl2 Ni O18
• Calculated formula: C20 H20 Cl2 Ni O18
• SMILES: CC1=CC2C3C(=[O][Ni]4([O]=2)([OH2])([O]=C2C=C(C)OC5=C2C(=[O]4)OC(=C5)C)[OH2])OC(=CC=3O1)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: 9.952 ± 0.003 Å
• b: 12.636 ± 0.003 Å
• c: 10.439 ± 0.003 Å
• α: 90°
• β: 95.348 ± 0.004°
• γ: 90°
• Cell volume: 1307 ± 0.6 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: 0.0368
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No