Information card for entry 1518541

Structure parameters

• Formula: C36 H66 N4 O16 S4
• Calculated formula: C36 H66 N4 O16 S4
• SMILES: S(=O)(=O)([O-])c1c2c3c(c(S(=O)(=O)[O-])c1)ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(c31)cc2.O.O.O.O.[NH3+]CCCCCCCCCC[NH3+].[NH3+]CCCCCCCCCC[NH3+]
• Title of publication: Adaptive binding and selection of compressed 1,ω-diammonium-alkanes via molecular encapsulation in water
• Authors of publication: Dumitrescu, Dan; Legrand, Yves-Marie; Petit, Eddy; van der Lee, Arie; Barboiu, Mihail
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 2079
• a: 19.4827 ± 0.0005 Å
• b: 7.7013 ± 0.0002 Å
• c: 30.1416 ± 0.0007 Å
• α: 90°
• β: 101.758 ± 0.002°
• γ: 90°
• Cell volume: 4427.61 ± 0.19 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0486
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No