Information card for entry 2242921

Structure parameters

• Common name: BR4TN
• Chemical name: 2,3,5,6-Tetrabromoterephthalonitrile
• Formula: C8 Br4 N2
• Calculated formula: C8 Br4 N2
• SMILES: Brc1c(C#N)c(Br)c(Br)c(C#N)c1Br
• Title of publication: Crystal structure of 2,3,5,6-tetrabromoterephthalodinitrile
• Authors of publication: Noland, Wayland E.; Schneerer, Andrew K.; Raberge, Emilie J.; Tritch, Kenneth J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 703 - 706
• a: 7.85 ± 0.0006 Å
• b: 9.833 ± 0.0008 Å
• c: 6.754 ± 0.0006 Å
• α: 90°
• β: 90.202 ± 0.004°
• γ: 90°
• Cell volume: 521.33 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes