Information card for entry 4501217

Structure parameters

• Chemical name: PC-4-10e (2-aminopyrazine)2, 1,4-diiodotetrafluorobenzene
• Formula: C14 H10 F4 I2 N6
• Calculated formula: C14 H10 F4 I2 N6
• SMILES: Ic1c(F)c(c(I)c(c1F)F)F.c1cnc(cn1)N.c1(cnccn1)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: 7.9013 ± 0.0006 Å
• b: 5.6116 ± 0.0004 Å
• c: 20.1258 ± 0.0016 Å
• α: 90°
• β: 101.26 ± 0.004°
• γ: 90°
• Cell volume: 875.18 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.739
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No