Information card for entry 7242834

Structure parameters

• Formula: C28 H16 F4 I2 N4
• Calculated formula: C28 H16 F4 I2 N4
• SMILES: c1(ccncc1)c1cc(c(cc1)c1ccncc1)/N=N/c1ccccc1.c1(I)c(F)c(F)c(I)c(F)c1F
• Title of publication: Halogen-bonded one-dimensional chains of functionalized ditopic bipyridines co-crystallized with mono-, di-, and triiodofluorobenzenes
• Authors of publication: Vulpe, Elena; Grosjean, Sylvain; Hassan, Zahid; Bulach, Véronique; Hosseini, Mir Wais; Bräse, Stefan
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 24
• Pages of publication: 4247 - 4251
• a: 12.3957 ± 0.0005 Å
• b: 17.8774 ± 0.0006 Å
• c: 13.0708 ± 0.0005 Å
• α: 90°
• β: 115.915 ± 0.001°
• γ: 90°
• Cell volume: 2605.26 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No