Information card for entry 1514618

Structure parameters

• Formula: C52 H62 N4 O10 S2
• Calculated formula: C52 H62 N4 O10 S2
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.O(C(=O)c1ccc(nc1)c1ncc(cc1)C(=O)OCCCCCCCC[n+]1ccccc1)CCCCCCCC[n+]1ccccc1
• Title of publication: Controlling the self-assembly of cationic bolaamphiphiles: counterion-directed transitions from 0D/1D to exclusively 2D planar structures
• Authors of publication: Wu, Guanglu; Verwilst, Peter; Liu, Kai; Smet, Mario; Faul, Charl F. J.; Zhang, Xi
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 4486
• a: 7.5487 ± 0.0004 Å
• b: 12.3687 ± 0.0005 Å
• c: 13.3085 ± 0.0006 Å
• α: 86.885 ± 0.004°
• β: 79.43 ± 0.004°
• γ: 78.079 ± 0.004°
• Cell volume: 1194.98 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No