Information card for entry 4119620

Structure parameters

• Formula: C14 H6 F3 I3 O S
• Calculated formula: C14 H6 F3 I3 O S
• SMILES: c1(c(c(c(c(c1F)C#CI)F)C#CI)F)C#CI.O=S(C)C
• 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: 14.0574 ± 0.0011 Å
• b: 7.207 ± 0.0006 Å
• c: 18.6836 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1892.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No