Information card for entry 4119623

Structure parameters

• Formula: C21 H21 Br Cl3 F3 I3 N
• Calculated formula: C21 H21 Br Cl3 F3 I3 N
• SMILES: IC#Cc1c(F)c(c(F)c(c1F)C#CI)C#CI.[Br-].[N+](CC)(CC)(CC)CC.ClC(Cl)Cl
• 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: 9.8382 ± 0.0001 Å
• b: 19.203 ± 0.0004 Å
• c: 16.0481 ± 0.0003 Å
• α: 90°
• β: 98.677 ± 0.001°
• γ: 90°
• Cell volume: 2997.15 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1026
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No