Information card for entry 4127596

Structure parameters

• Chemical name: dimethyl [2,2'-bifuran]-3,4'-dicarboxylate
• Formula: C12 H10 O6
• Calculated formula: C12 H10 O6
• SMILES: O(C(=O)c1c(c2cc(co2)C(=O)OC)occ1)C
• Title of publication: Photostable Helical Polyfurans.
• Authors of publication: Varni, Anthony J.; Fortney, Andria; Baker, Matthew A.; Worch, Joshua C.; Qiu, Yunyan; Yaron, David; Bernhard, Stefan; Noonan, Kevin J. T.; Kowalewski, Tomasz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 8858 - 8867
• a: 10.2926 ± 0.0002 Å
• b: 10.4476 ± 0.0003 Å
• c: 12.0917 ± 0.0003 Å
• α: 97.2017 ± 0.0014°
• β: 108.023 ± 0.0013°
• γ: 106.001 ± 0.0013°
• Cell volume: 1156.56 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No