Information card for entry 1573841

Structure parameters

• Common name: Furil, phase II
• Chemical name: Di(furan-2-yl)ethanedione
• Formula: C10 H6 O4
• Calculated formula: C10 H6 O4
• SMILES: C(=O)(c1ccco1)C(=O)c1ccco1
• 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: 14.586 ± 0.005 Å
• b: 7.0535 ± 0.0014 Å
• c: 3.4512 ± 0.0006 Å
• α: 90°
• β: 93.132 ± 0.015°
• γ: 90°
• Cell volume: 354.54 ± 0.15 ų
• Cell temperature: 273.15 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: 0.2663
• Residual factor for significantly intense reflections: 0.155
• Weighted residual factors for significantly intense reflections: 0.3424
• Weighted residual factors for all reflections included in the refinement: 0.388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.434 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No