Information card for entry 4029790

Structure parameters

• Formula: C6 H7 Br I N
• Calculated formula: C6 H7 Br I N
• SMILES: Ic1ccc([NH3+])cc1.[Br-]
• 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: 10.065 ± 0.0004 Å
• b: 10.9183 ± 0.0003 Å
• c: 12.6269 ± 0.0004 Å
• α: 100.866 ± 0.002°
• β: 106.743 ± 0.002°
• γ: 95.177 ± 0.002°
• Cell volume: 1289.45 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No