Information card for entry 7152159

Structure parameters

• Formula: C23 H27 I N3 O5 P
• Calculated formula: C23 H27 I N3 O5 P
• SMILES: Ic1n(CC)cc[n+]1Cc1c2ccccc2cc2ccccc12.P(=O)([O-])(O)O.O=CN(C)C
• 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: 16.8192 ± 0.0013 Å
• b: 16.3863 ± 0.0013 Å
• c: 8.5845 ± 0.0006 Å
• α: 90°
• β: 90.086 ± 0.003°
• γ: 90°
• Cell volume: 2365.9 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0896
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No