Information card for entry 2241646

Structure parameters

• Chemical name: 4'-Bromo-2,5-dihydroxy-2',5'-dimethoxy-[1,1'-biphenyl]-3,4-dicarbonitrile
• Formula: C16 H11 Br N2 O4
• Calculated formula: C16 H11 Br N2 O4
• SMILES: Brc1cc(OC)c(cc1OC)c1c(O)c(c(c(O)c1)C#N)C#N
• Title of publication: Crystal structure of 4'-bromo-2,5-dihydroxy-2',5'-dimethoxy-[1,1'-biphenyl]-3,4-dicarbonitrile
• Authors of publication: Meany, Joseph E.; Kelley, Steven P.; Rogers, Robin D.; Woski, Stephen A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 667 - 670
• a: 8.4726 ± 0.0003 Å
• b: 23.7748 ± 0.0008 Å
• c: 8.0833 ± 0.0003 Å
• α: 90°
• β: 111.699 ± 0.0017°
• γ: 90°
• Cell volume: 1512.88 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0568
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes