Information card for entry 2107961

Structure parameters

• Formula: C42 H76 Br2 O2
• Calculated formula: C42 H76 Br2 O2
• SMILES: Brc1c(Br)cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)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: 110.75 ± 0.005 Å
• b: 8.2292 ± 0.0003 Å
• c: 9.1539 ± 0.0003 Å
• α: 90°
• β: 92.268 ± 0.002°
• γ: 90°
• Cell volume: 8336.2 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.1132
• Weighted residual factors for significantly intense reflections: 0.2814
• Weighted residual factors for all reflections included in the refinement: 0.2923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes