Information card for entry 4515304

Structure parameters

• Formula: C54 H60 O11
• Calculated formula: C54 H60 O11
• SMILES: O(c1cc2c(OCC)cc1Cc1cc(OCC)c(CC3=CC(=O)C(=CC3=O)Cc3c(OCC)cc(c(OCC)c3)Cc3c(OCC)cc(c(OCC)c3)C2)cc1OCC)CC.O=CCC
• Title of publication: Aliphatic Aldehyde Detection and Adsorption by Nonporous Adaptive Pillar[4]arene[1]quinone Crystals with Vapochromic Behavior.
• Authors of publication: Li, Errui; Jie, Kecheng; Zhou, Yujuan; Zhao, Run; Zhang, Bo; Wang, Qi; Liu, Jiyong; Huang, Feihe
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2018
• Journal volume: 10
• Journal issue: 27
• Pages of publication: 23147 - 23153
• a: 13.6097 ± 0.0012 Å
• b: 18.0867 ± 0.0011 Å
• c: 21.2266 ± 0.0014 Å
• α: 90°
• β: 95.041 ± 0.007°
• γ: 90°
• Cell volume: 5204.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.1577
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2251
• Weighted residual factors for all reflections included in the refinement: 0.2901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No