Information card for entry 4125658

Structure parameters

• Formula: C74 H94 O12
• Calculated formula: C74 H94 O12
• Title of publication: Styrene Purification by Guest-Induced Restructuring of Pillar[6]arene.
• Authors of publication: Jie, Kecheng; Liu, Ming; Zhou, Yujuan; Little, Marc A.; Bonakala, Satyanarayana; Chong, Samantha Y.; Stephenson, Andrew; Chen, Linjiang; Huang, Feihe; Cooper, Andrew I.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 2908 - 2911
• a: 11.612 ± 0.0006 Å
• b: 12.9629 ± 0.0006 Å
• c: 22.2541 ± 0.0011 Å
• α: 90°
• β: 91.391 ± 0.003°
• γ: 90°
• Cell volume: 3348.8 ± 0.3 ų
• Cell temperature: 240 K
• Ambient diffraction temperature: 240 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No