Information card for entry 7063060

Structure parameters

• Formula: C16 H8 Br2 N2
• Calculated formula: C16 H8 Br2 N2
• SMILES: BrC(=Cc1ccc(c2ccc(C#N)c(C#N)c2)cc1)Br
• Title of publication: gem-Dibromovinyl phthalonitriles: synthesis, structure elucidation, Hirshfeld surface analysis and energy framework calculations
• Authors of publication: Ali, Hasrat; van Lier, Johan E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 14
• Pages of publication: 6350 - 6366
• a: 13.792 ± 0.003 Å
• b: 12.009 ± 0.002 Å
• c: 8.5544 ± 0.0016 Å
• α: 90°
• β: 100.71 ± 0.003°
• γ: 90°
• Cell volume: 1392.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No