Information card for entry 1543515

Structure parameters

• Formula: C20 H10 F4 I N3
• Calculated formula: C20 H10 F4 I N3
• SMILES: Ic1n(nnc1c1ccccc1)c1c(F)c(F)c(c(F)c1F)c1ccccc1
• 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: 7.1624 ± 0.0011 Å
• b: 7.4352 ± 0.0013 Å
• c: 33.215 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1768.8 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No