Information card for entry 1515159

Structure parameters

• Formula: C12 H6 O3
• Calculated formula: C12 H6 O3
• SMILES: o1cc2c(c1)c1cocc1c1c2coc1
• 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: 15.185 ± 0.0007 Å
• b: 8.7609 ± 0.0004 Å
• c: 7.1418 ± 0.0003 Å
• α: 90°
• β: 116.501 ± 0.002°
• γ: 90°
• Cell volume: 850.27 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0426
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No