Information card for entry 7111774

Structure parameters

• Formula: C10 H10 O5
• Calculated formula: C10 H10 O5
• SMILES: o1c2oc(cc(=O)c2c(=O)cc1C)C.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: 7.0711 ± 0.0002 Å
• b: 25.5598 ± 0.0009 Å
• c: 11.1908 ± 0.0004 Å
• α: 90°
• β: 104.521 ± 0.001°
• γ: 90°
• Cell volume: 1957.97 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• 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: 0.0783
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No