Information card for entry 4029793

Structure parameters

• Formula: C13 H15 Cl I N O
• Calculated formula: C13 H15 Cl I N O
• SMILES: Ic1ccc[n+](c1)Cc1ccccc1.OCC.[Cl-].O
• Title of publication: The subtle balance of weak supramolecular interactions: The hierarchy of halogen and hydrogen bonds in haloanilinium and halopyridinium salts.
• Authors of publication: Raatikainen, Kari; Cametti, Massimo; Rissanen, Kari
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2010
• Journal volume: 6
• Pages of publication: 4
• a: 8.1841 ± 0.0001 Å
• b: 16.9194 ± 0.0002 Å
• c: 20.4094 ± 0.0003 Å
• α: 90°
• β: 94.603 ± 0.0007°
• γ: 90°
• Cell volume: 2816.98 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No