Information card for entry 7152156

Structure parameters

• Formula: C20 H18 I2 N2
• Calculated formula: C20 H18 I2 N2
• SMILES: [I-].Ic1n(Cc2c3ccccc3cc3ccccc23)cc[n+]1CC
• Title of publication: 2-Iodo-imidazolium receptor binds oxoanions via charge-assisted halogen bonding.
• Authors of publication: Cametti, Massimo; Raatikainen, Kari; Metrangolo, Pierangelo; Pilati, Tullio; Terraneo, Giancarlo; Resnati, Giuseppe
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1329 - 1333
• a: 8.2333 ± 0.0004 Å
• b: 10.2275 ± 0.0006 Å
• c: 21.9756 ± 0.0012 Å
• α: 90°
• β: 92.507 ± 0.002°
• γ: 90°
• Cell volume: 1848.71 ± 0.17 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.316
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No