Information card for entry 7711366

Structure parameters

• Common name: Th-BPYDC-I
• Formula: C26.5 H29.5 N4.5 O14.5 Th
• Calculated formula: C24 H12 N4 O8 Th
• Title of publication: Enhanced Xe/Kr separation via the pore size confinement effect of a microporous thorium-based metal-organic framework
• Authors of publication: Mi, Pinhong; Chen, Lixi; Li, Xiaoqi; Wang, Xia; Li, Guodong; Cheng, Liwei; Lu, Junhao; Zhang, Hailong; Wang, Yanlong; Wang, Shuao
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.2224 ± 0.0009 Å
• b: 14.7467 ± 0.0013 Å
• c: 14.9291 ± 0.0016 Å
• α: 116.395 ± 0.003°
• β: 98.038 ± 0.004°
• γ: 104.109 ± 0.003°
• Cell volume: 1690.3 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No