Information card for entry 4510850

Structure parameters

• Formula: C6 H9 Br I N O
• Calculated formula: C6 H9 Br I N O
• SMILES: Ic1ccccc1[NH3+].[Br-].O
• Title of publication: Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy
• Authors of publication: Attrell, Robert J.; Widdifield, Cory M.; Korobkov, Ilia; Bryce, David L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1641
• a: 7.8293 ± 0.0002 Å
• b: 6.7808 ± 0.0002 Å
• c: 17.7752 ± 0.0004 Å
• α: 90°
• β: 92.651 ± 0.001°
• γ: 90°
• Cell volume: 942.66 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0182
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No