Information card for entry 4501218

Structure parameters

• Chemical name: 4-11e 2-amino-5-bromopyrazine, 1,4-diiodotetrafluorobenzene
• Formula: C14 H8 Br2 F4 I2 N6
• Calculated formula: C14 H8 Br2 F4 I2 N6
• SMILES: Ic1c(F)c(c(I)c(c1F)F)F.Brc1cnc(cn1)N.Brc1cnc(cn1)N
• Title of publication: Avoiding “Synthon Crossover” in Crystal Engineering with Halogen Bonds and Hydrogen Bonds
• Authors of publication: Aakeröy, Christer B.; Chopade, Prashant D.; Desper, John
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5333
• a: 5.6316 ± 0.0006 Å
• b: 8.1219 ± 0.0009 Å
• c: 21.226 ± 0.002 Å
• α: 90°
• β: 93.035 ± 0.004°
• γ: 90°
• Cell volume: 969.5 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No