Information card for entry 4119624

Structure parameters

• Formula: C20 H16 Cl3 F3 I4 N2
• Calculated formula: C20 H16 Cl3 F3 I4 N2
• SMILES: IC#Cc1c(F)c(c(F)c(c1F)C#CI)C#CI.[N+]12(C)CCN(CC1)CC2.[I-].C(Cl)(Cl)Cl
• Title of publication: Expanded Halogen-Bonded Anion Organic Networks with Star-Shaped Iodoethynyl-Substituted Molecules: From Corrugated 2D Hexagonal Lattices to Pyrite-Type 2-Fold Interpenetrated Cubic Lattices
• Authors of publication: Julien Lieffrig; Olivier Jeannin; Marc Fourmigué
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6200 - 6210
• a: 11.5634 ± 0.0002 Å
• b: 14.162 ± 0.0003 Å
• c: 17.1705 ± 0.0003 Å
• α: 90°
• β: 97.554 ± 0.001°
• γ: 90°
• Cell volume: 2787.45 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0671
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No