Information card for entry 7244232

Structure parameters

• Formula: C7 H8 Br3 N
• Calculated formula: C7 H8 Br3 N
• SMILES: [Br-].BrCc1c[nH+]cc(c1)CBr
• Title of publication: Orientational isomerisation of guest molecules in equilibrium in a tubular host crystal formed via halogen and hydrogen bonding
• Authors of publication: Yamashita, Yutaro; Tashiro, Shohei; Shionoya, Mitsuhiko
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 8.16082 ± 0.00019 Å
• b: 14.265 ± 0.0003 Å
• c: 17.0946 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1990.05 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No