Information card for entry 4128912

Structure parameters

• Formula: C85 H80 O10
• Calculated formula: C85 H80 O10
• SMILES: O=C(/C=C/C)C.O(c1c2cc(OC)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1c(cc(Cc3c(OC)cc(c(OC)c3)Cc3c(OC)cc(c(OC)c3)C2)c(c1)C#Cc1c2c(cc3c1cccc3)cccc2)C#Cc1c2c(cc3c1cccc3)cccc2)C.C(CC(=O)C)C
• Title of publication: Alkyl Chain Length-Selective Vapor-Induced Fluorochromism of Pillar[5]arene-Based Nonporous Adaptive Crystals.
• Authors of publication: Li, Qi; Zhu, Huangtianzhi; Huang, Feihe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 34
• Pages of publication: 13290 - 13294
• a: 13.7735 ± 0.0002 Å
• b: 34.9942 ± 0.0006 Å
• c: 15.597 ± 0.0002 Å
• α: 90°
• β: 107.447 ± 0.001°
• γ: 90°
• Cell volume: 7171.79 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.96 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: 0.0909
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No