Information card for entry 2015079

Structure parameters

• Chemical name: Bis(5-bromobenzofuran-2-yl) ketone
• Formula: C17 H8 Br2 O3
• Calculated formula: C17 H8 Br2 O3
• SMILES: Brc1ccc2c(c1)cc(o2)C(=O)c1cc2c(o1)ccc(c2)Br
• Title of publication: C—H···O, C—H···π and π‒π interactions in three benzofuran-2-yl ketone derivatives
• Authors of publication: Yilmaz, Veysel T.; Kazak, Canan; Kirilmis, Cumhur; Koca, Murat; Heinemann, Frank W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o438 - o441
• a: 29.644 ± 0.002 Å
• b: 6.2536 ± 0.0005 Å
• c: 7.8188 ± 0.0008 Å
• α: 90°
• β: 105.091 ± 0.006°
• γ: 90°
• Cell volume: 1399.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0249
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes