Information card for entry 1573696

Structure parameters

• Formula: C10.96 H8.96 Br2 N6 Zn
• Calculated formula: C10 H8 Br2 N6 Zn
• Title of publication: Introducing halogen-bonded gates into zeolitic frameworks for efficient benzene/cyclohexene/cyclohexane separation.
• Authors of publication: Liang, Zi-Jun; Dong, Fang-Di; Ye, Le; Zheng, Kai; Hu, Ding-Yi; Feng, Xi; Su, Wen-Yu; Wang, Zhi-Shuo; Zhou, Mu-Yang; Fang, Zi-Luo; Zhou, Dong-Dong; Zhang, Jie-Peng; Chen, Xiao-Ming
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 3307 - 3312
• a: 16.7719 ± 0.0001 Å
• b: 16.7719 ± 0.0001 Å
• c: 16.7719 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4717.88 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No