Information card for entry 4029789

Structure parameters

• Formula: C6 H7 Cl I N
• Calculated formula: C6 H7 Cl I N
• SMILES: Ic1ccc(cc1)[NH3+].[Cl-]
• 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: 8.28 ± 0.0003 Å
• b: 9.8354 ± 0.0005 Å
• c: 10.7554 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 875.89 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P 21 a b
• Hall space group symbol: P -2b 2a
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections included in the refinement: 0.0335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No