Information card for entry 4135345

Structure parameters

• Formula: C67 H76 Br10 O12
• Calculated formula: C67 H76 Br10 O12
• SMILES: BrCCOc1cc2c(OCCBr)cc1Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OCCBr)c(cc1OCCBr)C2.o1c(ccc1C)C.c1c(oc(c1)C)C
• Title of publication: Selective Separation of Methylfuran and Dimethylfuran by Nonporous Adaptive Crystals of Pillararenes.
• Authors of publication: Wu, Yitao; Zhou, Jiong; Li, Errui; Wang, Mengbin; Jie, Kecheng; Zhu, Huangtianzhi; Huang, Feihe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 46
• Pages of publication: 19722 - 19730
• a: 28.6532 ± 0.0017 Å
• b: 12.3731 ± 0.0008 Å
• c: 44.242 ± 0.003 Å
• α: 90°
• β: 108.836 ± 0.002°
• γ: 90°
• Cell volume: 14845.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2183
• Residual factor for significantly intense reflections: 0.1619
• Weighted residual factors for significantly intense reflections: 0.3888
• Weighted residual factors for all reflections included in the refinement: 0.4225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.563
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No