Information card for entry 1555713

Structure parameters

• Formula: C108 H103 N9 O6 S
• Calculated formula: C108 H103 N9 O6 S
• SMILES: c1(c2[nH]c3c4[nH]c5c(cc(cc5c4ccc3c2cc(c1)C(C)(C)C)C(C)(C)C)C#Cc1cccc(C#Cc2c3c(c4c(c5c(c6c(c(cc(c6)C(C)(C)C)C#Cc6cccc(C#Cc7c8c(c9c(c%10c(c%11c(c(cc(C(C)(C)C)c%11)C#CC(C)(C)O)[nH]%10)cc9)[nH]8)cc(c7)C(C)(C)C)[nH+]6)[nH]5)cc4)[nH]3)cc(c2)C(C)(C)C)[nH+]1)C#CC(C)(C)O.CC#N.S(=O)(=O)([O-])[O-]
• Title of publication: Helical Aromatic Foldamers Functioning as a Fluorescence Turn-on Probe for Anions.
• Authors of publication: Jeon, Hae-Geun; Jang, Han Bit; Kang, Philjae; Choi, Ye Rin; Kim, Junyoung; Lee, Ji Hyun; Choi, Moon-Gun; Jeong, Kyu-Sung
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4404 - 4407
• a: 20.026 ± 0.004 Å
• b: 36.681 ± 0.007 Å
• c: 14.516 ± 0.003 Å
• α: 90°
• β: 110.35 ± 0.03°
• γ: 90°
• Cell volume: 9998 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2128
• Weighted residual factors for all reflections included in the refinement: 0.237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No