Information card for entry 4119629

Structure parameters

• Formula: C42 H15 Br F6 I6 S
• Calculated formula: C42 H15 Br F6 I6 S
• 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: 11.7331 ± 0.0006 Å
• b: 15.225 ± 0.001 Å
• c: 25.0661 ± 0.0016 Å
• α: 90°
• β: 97.115 ± 0.002°
• γ: 90°
• Cell volume: 4443.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No