Information card for entry 4119628

Structure parameters

• Formula: C40 H36 Br F6 I6 N
• Calculated formula: C40 H36 Br F6 I6 N
• SMILES: C(#Cc1c(F)c(c(c(c1F)C#CI)F)C#CI)I.[N+](CCCC)(CCCC)(CCCC)CCCC.[Br-].C(#Cc1c(c(c(c(c1F)C#CI)F)C#CI)F)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: 8.8834 ± 0.0001 Å
• b: 21.3386 ± 0.0004 Å
• c: 25.8119 ± 0.0005 Å
• α: 90°
• β: 95.66 ± 0.001°
• γ: 90°
• Cell volume: 4869.03 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1123
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No