Information card for entry 4134444

Structure parameters

• Formula: C299 H316 Br48 Cl7 N7 O49
• Calculated formula: C299 H316 Br48 Cl7 N7 O49
• Title of publication: Separation of 2-Chloropyridine/3-Chloropyridine by Nonporous Adaptive Crystals of Pillararenes with Different Substituents and Cavity Sizes.
• Authors of publication: Sheng, Xinru; Li, Errui; Zhou, Yujuan; Zhao, Run; Zhu, Weijie; Huang, Feihe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 13
• Pages of publication: 6360 - 6364
• a: 13.847 ± 0.001 Å
• b: 23.25 ± 0.002 Å
• c: 25.631 ± 0.002 Å
• α: 80.16 ± 0.003°
• β: 90.001 ± 0.001°
• γ: 90.001 ± 0.001°
• Cell volume: 8130.3 ± 1.1 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1437
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.2912
• Weighted residual factors for all reflections included in the refinement: 0.3231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No