Information card for entry 7158568

Structure parameters

• Formula: C16 H10 O6
• Calculated formula: C16 H10 O6
• Title of publication: Colour and constitution of conjugate bases of benzodifurantrione, its ring-opened derivatives and benzodifuranone dye analogues
• Authors of publication: Hutchings, Michael; Lawrence, Anthony J.; Kennedy, Alan
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 13.653 ± 0.005 Å
• b: 5.286 ± 0.002 Å
• c: 17.808 ± 0.007 Å
• α: 90°
• β: 100.77 ± 0.05°
• γ: 90°
• Cell volume: 1262.6 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.1331
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No