Information card for entry 2020824

Structure parameters

• Chemical name: 2,3,5,6-Tetramethylpyrazine‒1,3,5-trifluoro-2,4,6-triiodobenzene (1/1)
• Formula: C14 H12 F3 I3 N2
• Calculated formula: C14 H12 F3 I3 N2
• SMILES: c1(c(c(c(c(c1F)I)F)I)F)I.Cc1c(C)nc(c(C)n1)C
• Title of publication: ^13^C and ^19^F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles
• Authors of publication: Szell, Patrick M. J.; Gabriel, Shaina A.; Gill, Russell D. D.; Wan, Shirley Y. H.; Gabidullin, Bulat; Bryce, David L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 157 - 167
• a: 7.9818 ± 0.0003 Å
• b: 26.7046 ± 0.0009 Å
• c: 9.222 ± 0.0003 Å
• α: 90°
• β: 115.398 ± 0.002°
• γ: 90°
• Cell volume: 1775.69 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes