Information card for entry 7117878

Structure parameters

• Formula: C54 H52 Cl2 O10
• Calculated formula: C54 H52 Cl2 O10
• SMILES: ClCCl.O(c1c2Cc3c(OC)cc(Cc4c(OCC#C)cc(Cc5c(OC)cc(Cc6c(OC)cc(Cc(c(OCC#C)c2)c1)c(OC)c6)c(OC)c5)c(OCC#C)c4)c(OC)c3)CC#C
• Title of publication: An anthracene-appended 2:3 copillar[5]arene: synthesis, computational studies, and application in highly selective fluorescence sensing for Fe(iii) ions.
• Authors of publication: Wei, Peifa; Li, Debing; Shi, Bingbing; Wang, Qi; Huang, Feihe
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 82
• Pages of publication: 15169 - 15172
• a: 12.0078 ± 0.0005 Å
• b: 19.6299 ± 0.0009 Å
• c: 20.8822 ± 0.0008 Å
• α: 97.198 ± 0.004°
• β: 98.706 ± 0.003°
• γ: 96.895 ± 0.003°
• Cell volume: 4778.4 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.1515
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.2949
• Weighted residual factors for all reflections included in the refinement: 0.338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No