Information card for entry 4134051

Structure parameters

• Formula: C44 H26 Mg2.16 N4 O13 Ti0.84
• Calculated formula: C44.0001 H26.0001 Mg2.178 N3.9999 O13 Ti0.822
• Title of publication: Pore-Space-Partition-Enabled Exceptional Ethane Uptake and Ethane-Selective Ethane‒Ethylene Separation
• Authors of publication: Yang, Huajun; Wang, Yanxiang; Krishna, Rajamani; Jia, Xiaoxia; Wang, Yong; Hong, Anh N.; Dang, Candy; Castillo, Henry E.; Bu, Xianhui; Feng, Pingyun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 17.2 ± 0.03 Å
• b: 17.2 ± 0.03 Å
• c: 14.75 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3779 ± 12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No