Information card for entry 2208841

Structure parameters

• Chemical name: 2,3-bis(4-bromophenyl)quinoxaline‒1,2-bis(4-bromophenyl)ethane-1,2-diol (2/1)
• Formula: C27 H18 Br3 N2 O
• Calculated formula: C27 H18 Br3 N2 O
• SMILES: Brc1ccc(cc1)[C@H]([C@H](c1ccc(cc1)Br)O)O.Brc1ccc(cc1)c1nc2ccccc2nc1c1ccc(cc1)Br.Brc1ccc(cc1)c1nc2ccccc2nc1c1ccc(cc1)Br
• Title of publication: A 2:1 cocrystal of 2,3-bis(4-bromophenyl)quinoxaline and 1,2-bis(4-bromophenyl)ethane-1,2-diol
• Authors of publication: Liang-Ce Rong; Xiao-Yue Li; Chang-Sheng Yao; Hai-Ying Wang; Da-Qing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1959 - o1960
• a: 7.8746 ± 0.0007 Å
• b: 11.9601 ± 0.0009 Å
• c: 14.446 ± 0.002 Å
• α: 66.121 ± 0.011°
• β: 83.931 ± 0.017°
• γ: 71.126 ± 0.015°
• Cell volume: 1176.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes