Information card for entry 2241620

Structure parameters

• Common name: FNWI-021
• Chemical name: 4'-Bromo-2',5'-dimethoxy-2,5-dioxo-[1,1'-biphenyl]-3,4-dicarbonitrile benzene hemisolvate
• Formula: C19 H12 Br N2 O4
• Calculated formula: C19 H12 Br N2 O4
• SMILES: c1ccccc1.c1(cc(c(cc1OC)C1=CC(=O)C(=C(C1=O)C#N)C#N)OC)Br
• Title of publication: Crystal structure of 4'-bromo-2',5'-dimethoxy-2,5-dioxo-[1,1'-biphenyl]-3,4-dicarbonitrile [BrHBQ(CN)~2~] benzene hemisolvate
• Authors of publication: Meany, Joseph E.; Gerlach, Deidra L.; Papish, Elizabeth T.; Woski, Stephen A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 600 - 603
• a: 8.0427 ± 0.0017 Å
• b: 10.343 ± 0.002 Å
• c: 11.007 ± 0.002 Å
• α: 104.469 ± 0.002°
• β: 95.12 ± 0.002°
• γ: 102.851 ± 0.002°
• Cell volume: 854.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0355
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes