Information card for entry 2108093

Structure parameters

• Formula: C22 H16 I8 N2
• Calculated formula: C22 H16 I8 N2
• SMILES: Ic1c[n+](ccc1C#Cc1cccc(c1)C#Cc1cc[n+](cc1I)C)C.I[I-]I.I[I-]I
• Title of publication: Experimental investigation of halogen-bond hard‒soft acid‒base complementarity
• Authors of publication: Riel, Asia Marie S.; Jessop, Morly J.; Decato, Daniel A.; Massena, Casey J.; Nascimento, Vinicius R.; Berryman, Orion B.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 203 - 209
• a: 7.3983 ± 0.0004 Å
• b: 10.437 ± 0.0005 Å
• c: 41.8567 ± 0.0018 Å
• α: 90°
• β: 93.424 ± 0.002°
• γ: 90°
• Cell volume: 3226.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes