Information card for entry 7055988

Structure parameters

• Formula: C51 H60 Br2 O10
• Calculated formula: C51 H60 Br2 O10
• SMILES: BrCCCCOc1cc2Cc3c(OC)cc(Cc4c(OC)cc(Cc5cc(c(Cc6c(OC)cc(c(OC)c6)Cc1cc2OCCCCBr)cc5OC)OC)c(OC)c4)c(OC)c3
• Title of publication: A copillar[5]arene-based fluorescence “on‒off‒on” sensor is applied in sequential recognition of an iron cation and a fluoride anion
• Authors of publication: Chen, Jin-Fa; Cheng, Xiao-Bin; Li, Hui; Lin, Qi; Yao, Hong; Zhang, You-Ming; Wei, Tai-Bao
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 2148
• a: 11.8851 ± 0.001 Å
• b: 12.1025 ± 0.001 Å
• c: 21.045 ± 0.0013 Å
• α: 82.412 ± 0.007°
• β: 76.788 ± 0.007°
• γ: 60.595 ± 0.009°
• Cell volume: 2566.6 ± 0.4 ų
• Cell temperature: 294.44 ± 0.1 K
• Ambient diffraction temperature: 294.44 ± 0.1 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: 0.1668
• Residual factor for significantly intense reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.2945
• Weighted residual factors for all reflections included in the refinement: 0.3222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No