Information card for entry 1543512

Structure parameters

• Formula: C14 H5 F5 I N3
• Calculated formula: C14 H5 F5 I N3
• SMILES: Ic1n(nnc1c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Neutral iodotriazoles as scaffolds for stable halogen-bonded assemblies in solution
• Authors of publication: Maugeri, Leonardo; Asencio-Hernández, Julia; Lébl, Tomáš; Cordes, David B.; Slawin, Alexandra M. Z.; Delsuc, Marc-André; Philp, Douglas
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6422
• a: 25.72 ± 0.002 Å
• b: 7.5763 ± 0.0007 Å
• c: 7.2135 ± 0.0007 Å
• α: 90°
• β: 92.727 ± 0.003°
• γ: 90°
• Cell volume: 1404 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.017
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No