Information card for entry 7244235

Structure parameters

• Formula: C7.5 H9 Br4 N
• Calculated formula: C7.5 H9 Br4 N
• 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: 23.715 ± 0.0008 Å
• b: 11.4034 ± 0.0004 Å
• c: 8.9608 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2423.28 ± 0.16 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No