Information card for entry 7226291

Structure parameters

• Formula: C11 H6 F4 I2 N2
• Calculated formula: C11 H6 F4 I2 N2
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.n1cc(ccc1)N
• Title of publication: Uncommon halogen bond motifs in cocrystals of aromatic amines and 1,4-diiodotetrafluorobenzene
• Authors of publication: Nemec, Vinko; Cinčić, Dominik
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 39
• Pages of publication: 7425
• a: 7.5682 ± 0.0017 Å
• b: 13.372 ± 0.003 Å
• c: 14.198 ± 0.002 Å
• α: 90°
• β: 105.457 ± 0.001°
• γ: 90°
• Cell volume: 1384.9 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0708
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No