Information card for entry 4029794

Structure parameters

• Formula: C5.5 H6.5 Cl I N O0.25
• Calculated formula: C5.5 H6.5 Cl I N O0.25
• SMILES: [Cl-].Ic1c[nH+]ccc1.OCC
• 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: 8.1913 ± 0.0001 Å
• b: 11.4208 ± 0.0002 Å
• c: 17.9429 ± 0.0003 Å
• α: 80.027 ± 0.001°
• β: 78.217 ± 0.001°
• γ: 76.302 ± 0.001°
• Cell volume: 1582.66 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No