Information card for entry 1515157

Structure parameters

• Formula: C8 H6 O2
• Calculated formula: C8 H6 O2
• SMILES: c1occ(c1)c1cocc1
• Title of publication: β-Oligofurans
• Authors of publication: Fallon, Thomas; Willis, Anthony C.; Rae, A. David; Paddon-Row, Michael N.; Sherburn, Michael S.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 2133
• a: 8.9805 ± 0.0002 Å
• b: 7.2435 ± 0.0001 Å
• c: 15.1904 ± 0.0003 Å
• α: 90°
• β: 97.9427 ± 0.0012°
• γ: 90°
• Cell volume: 978.66 ± 0.03 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0467
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0607
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No