Information card for entry 4134445

Structure parameters

• Formula: C71 H76 Br12 Cl N O12
• Calculated formula: C71 H76 Br12 Cl N O12
• 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: 13.3514 ± 0.0003 Å
• b: 13.3868 ± 0.0003 Å
• c: 13.8133 ± 0.0003 Å
• α: 117.91 ± 0.001°
• β: 100.421 ± 0.001°
• γ: 94.45 ± 0.001°
• Cell volume: 2108 ± 0.08 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 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: 0.1226
• Residual factor for significantly intense reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.302
• Weighted residual factors for all reflections included in the refinement: 0.3048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No