Information card for entry 4106733

Structure parameters

• Formula: C135 H168 N8 O6 S
• Calculated formula: C135 H156 N8 O6 S
• SMILES: S(=O)(=O)([O-])[O-].O=C(N[C@H](c1cccc2ccccc12)C)c1cccc(c1)C#Cc1cc(cc2c1[nH]c1c2ccc2c1[nH]c1c2cc(cc1C#CC#Cc1cc(cc2c1[nH]c1c2ccc2c1[nH]c1c2cc(cc1C#Cc1cccc(c1)C(=O)N[C@@H](C)c1cccc2ccccc12)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.CCCCC
• Title of publication: A Foldamer-Based Chiroptical Molecular Switch That Displays Complete Inversion of the Helical Sense upon Anion Binding
• Authors of publication: Jae-min Suk; Veluru Ramesh Naidu; Xinfang Liu; Myoung Soo Lah; Kyu-Sung Jeong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13938 - 13941
• a: 10.987 ± 0.002 Å
• b: 29.8 ± 0.006 Å
• c: 36.063 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11807 ± 4 ų
• Cell temperature: 96 ± 2 K
• Ambient diffraction temperature: 96 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No