Information card for entry 1515160

Structure parameters

• Formula: C16 H8 O4
• Calculated formula: C16 H8 O4
• SMILES: o1cc2c(c1)c1cocc1c1c(c3c2coc3)coc1.o1cc2c(c1)c1cocc1c1c(c3c2coc3)coc1.o1cc2c(c1)c1cocc1c1c(c3c2coc3)coc1
• 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: 8.8594 ± 0.0003 Å
• b: 8.8592 ± 0.0002 Å
• c: 46.7607 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3670.12 ± 0.19 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections: 1.89
• Goodness-of-fit parameter for significantly intense reflections: 1.91
• Goodness-of-fit parameter for all reflections included in the refinement: 1.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No