Information card for entry 1515158

Structure parameters

• Formula: C12 H8 O3
• Calculated formula: C12 H8 O3
• SMILES: o1cc(cc1)c1cocc1c1cocc1
• 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: 24.2219 ± 0.0009 Å
• b: 5.1953 ± 0.0002 Å
• c: 7.4212 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 933.88 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for all reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections included in the refinement: 0.0314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No