Information card for entry 4125761

Structure parameters

• Formula: C92 H100 Cl10 N12 O12
• Calculated formula: C92 H100 Cl10 N12 O12
• Title of publication: Molecular Barrel by a Hooping Strategy: Synthesis, Structure, and Selective CO2 Adsorption Facilitated by Lone Pair-π Interactions.
• Authors of publication: Wang, Qi-Qiang; Luo, Na; Wang, Xu-Dong; Ao, Yu-Fei; Chen, Yi-Fan; Liu, Jun-Min; Su, Cheng-Yong; Wang, De-Xian; Wang, Mei-Xiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 2
• Pages of publication: 635 - 638
• a: 18.036 ± 0.004 Å
• b: 14.73 ± 0.003 Å
• c: 39.096 ± 0.008 Å
• α: 90°
• β: 98.71 ± 0.03°
• γ: 90°
• Cell volume: 10267 ± 4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.1145
• Weighted residual factors for significantly intense reflections: 0.3043
• Weighted residual factors for all reflections included in the refinement: 0.3151
• Goodness-of-fit parameter for all reflections included in the refinement: 2.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No