Information card for entry 2016847

Structure parameters

• Chemical name: 1,2-Dibromo-4,5-dimethoxybenzene
• Formula: C8 H8 Br2 O2
• Calculated formula: C8 H8 Br2 O2
• SMILES: Brc1cc(OC)c(OC)cc1Br
• 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: 10.1172 ± 0.0005 Å
• b: 10.2052 ± 0.0005 Å
• c: 20.2764 ± 0.001 Å
• α: 104.171 ± 0.0012°
• β: 98.9405 ± 0.001°
• γ: 101.063 ± 0.0012°
• Cell volume: 1946.49 ± 0.17 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes