Information card for entry 7244233

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: 23.6012 ± 0.0004 Å
• b: 11.3363 ± 0.0002 Å
• c: 8.94002 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2391.9 ± 0.07 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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: 0.0367
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No