Information card for entry 4125656

Structure parameters

• Formula: C75 H102 O15
• Calculated formula: C66 H84 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: 12.5845 ± 0.0008 Å
• b: 22.7005 ± 0.0016 Å
• c: 14.5054 ± 0.001 Å
• α: 90°
• β: 114.146 ± 0.0017°
• γ: 90°
• Cell volume: 3781.3 ± 0.4 ų
• Cell temperature: 240 K
• Ambient diffraction temperature: 240 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No