Information card for entry 7121082

Structure parameters

• Formula: C154 H179 N6 O20
• Calculated formula: C154 H179 N6 O20
• SMILES: O(c1c2cc(OCC)c(c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)Cc1cc(OCC)c(Cc3cc(OCC)c(C2=C(c2ccccc2)c2ccccc2)cc3OCC)cc1OCC)CC.O(c1c2C(=C(c3ccccc3)c3ccccc3)c3c(OCC)cc(c(OCC)c3)Cc3c(OCC)cc(Cc4cc(OCC)c(Cc5c(OCC)cc(c(OCC)c5)Cc(c1)c(OCC)c2)cc4OCC)c(OCC)c3)CC.C(CCC#N)CC#N.N#CCCCCC#N.C(#N)CCCCC#N
• Title of publication: Conformation-controlled emission of AIE luminogen: a tetraphenylethene embedded pillar[5]arene skeleton.
• Authors of publication: Han, Bin; Zhu, Linpeng; Wang, Xi; Bai, Ming; Jiang, Jianzhuang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 837 - 840
• a: 12.1005 ± 0.0003 Å
• b: 23.9666 ± 0.0004 Å
• c: 26.7943 ± 0.0006 Å
• α: 66.5281 ± 0.0019°
• β: 81.376 ± 0.002°
• γ: 83.4678 ± 0.0018°
• Cell volume: 7034.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.288
• Weighted residual factors for all reflections included in the refinement: 0.3012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No