Information card for entry 2107958

Structure parameters

• Formula: C10 H12 Br2 O2
• Calculated formula: C10 H12 Br2 O2
• SMILES: Brc1c(Br)cc(OCC)c(OCC)c1
• Title of publication: Br···Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes
• Authors of publication: Suarez, Sebastián A.; Muller, Federico; Gutiérrez Suburu, Matías E.; Fonrouge, Ana; Baggio, Ricardo F.; Cukiernik, Fabio D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 693 - 701
• a: 16.663 ± 0.006 Å
• b: 7.943 ± 0.005 Å
• c: 8.924 ± 0.005 Å
• α: 90°
• β: 94.725 ± 0.005°
• γ: 90°
• Cell volume: 1177.1 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.1599
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes