Information card for entry 4119625

Structure parameters

• Formula: C24 H27 F3 I4 S
• Calculated formula: C24 H27 F3 I4 S
• SMILES: IC#Cc1c(F)c(c(F)c(c1F)C#CI)C#CI.[S+](CCCC)(CCCC)CCCC.[I-]
• 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: 8.6022 ± 0.0002 Å
• b: 26.1613 ± 0.0007 Å
• c: 13.6072 ± 0.0003 Å
• α: 90°
• β: 90.273 ± 0.001°
• γ: 90°
• Cell volume: 3062.19 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No