Information card for entry 4501219

Structure parameters

• Chemical name: 4-12e (3-amino-2,6-dibromopyrazine)2, 1,4-diiodotetrafluorobenzene
• Formula: C14 H6 Br4 F4 I2 N6
• Calculated formula: C14 H6 Br4 F4 I2 N6
• SMILES: Ic1c(F)c(c(I)c(c1F)F)F.Brc1c(N)ncc(Br)n1.Brc1c(N)ncc(Br)n1
• 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: 5.6428 ± 0.0004 Å
• b: 9.7705 ± 0.0007 Å
• c: 10.4014 ± 0.0007 Å
• α: 100.821 ± 0.003°
• β: 103.743 ± 0.003°
• γ: 93.752 ± 0.003°
• Cell volume: 543.49 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No