Information card for entry 1573842

Structure parameters

• Common name: Furil, phase II
• Chemical name: Di(furan-2-yl)ethanedione
• Formula: C10 H6 O4
• Calculated formula: C10 H6 O4
• SMILES: c1c(C(=O)C(=O)c2ccco2)occ1
• Title of publication: Double-core nanothread formation from α-furil <i>via</i> a pressure-induced planarization pathway.
• Authors of publication: Dunning, Samuel G.; Hari, Anirudh; Zhu, Li; Chen, Bo; Cody, George D.; Romi, Sebastiano; Zhang, Dongzhou; Strobel, Timothy A.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 4144 - 4151
• a: 3.313 ± 0.003 Å
• b: 6.957 ± 0.007 Å
• c: 14.228 ± 0.016 Å
• α: 90°
• β: 94.48 ± 0.03°
• γ: 90°
• Cell volume: 326.9 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 3
• 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: 0.5162
• Residual factor for significantly intense reflections: 0.4104
• Weighted residual factors for significantly intense reflections: 0.6897
• Weighted residual factors for all reflections included in the refinement: 0.7248
• Goodness-of-fit parameter for all reflections included in the refinement: 2.297
• Diffraction radiation wavelength: 0.434 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No