Information card for entry 1515402

Structure parameters

• Formula: C52 H58 N4 O8 S4
• Calculated formula: C52 H58 N4 O8 S4
• SMILES: s1cccc1C1N(C(=O)C2C=1C(=O)N(C=2c1sccc1)CCCCCCC[n+]1ccccc1)CCCCCCC[n+]1ccccc1.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: Controlling the self-assembly of cationic bolaamphiphiles: hydrotropic counteranions determine aggregated structures
• Authors of publication: Wu, Guanglu; Thomas, Joice; Smet, Mario; Wang, Zhiqiang; Zhang, Xi
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 3267
• a: 9.371 ± 0.002 Å
• b: 9.447 ± 0.002 Å
• c: 27.755 ± 0.007 Å
• α: 84.533 ± 0.006°
• β: 83.63 ± 0.007°
• γ: 88.365 ± 0.009°
• Cell volume: 2430.4 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No