Information card for entry 4119631

Structure parameters

• Formula: C60 H30 F12 I14 S2
• Calculated formula: C60 H9.9 F12 I14 S1.98
• 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: 22.431 ± 0.0015 Å
• b: 22.431 ± 0.0015 Å
• c: 22.431 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11286.2 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No