Information card for entry 2016848

Structure parameters

• Chemical name: 1,2-Diiodo-4,5-dimethoxybenzene
• Formula: C8 H8 I2 O2
• Calculated formula: C8 H8 I2 O2
• SMILES: Ic1cc(OC)c(OC)cc1I
• Title of publication: Halogen bonding in 1,2-dibromo-4,5-dimethoxybenzene and 1,2-diiodo-4,5-dimethoxybenzene
• Authors of publication: Cukiernik, Fabio D.; Zelcer, Andrés; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o604 - o608
• a: 8.993 ± 0.004 Å
• b: 13.882 ± 0.009 Å
• c: 16.506 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2060.6 ± 1.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.411
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes