Information card for entry 1515152

Structure parameters

• Formula: C12 H6 I2 O3
• Calculated formula: C12 H6 I2 O3
• SMILES: Ic1cocc1c1cocc1c1cocc1I
• 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: 8.6955 ± 0.0002 Å
• b: 11.3755 ± 0.0003 Å
• c: 13.3637 ± 0.0003 Å
• α: 90°
• β: 103.355 ± 0.0011°
• γ: 90°
• Cell volume: 1286.13 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for all reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0625
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No