Information card for entry 1544322

Structure parameters

• Formula: C60 H102 N4 O20 S4
• Calculated formula: C60 H102 N4 O20 S4
• SMILES: S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc3c4c(c(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])ccc1c24.O=C(O)CCCCCCCCCC[NH3+].[NH3+]CCCCCCCCCCC(=O)O.[NH3+]CCCCCCCCCCC(=O)O.[NH3+]CCCCCCCCCCC(=O)O
• Title of publication: Adaptive Encapsulation of ω-Amino Acids and Their Guanidinium-Amide Congeners.
• Authors of publication: Feng, Wei-Xu; van der Lee, Arie; Legrand, Yves-Marie; Petit, Eddy; Dumitrescu, Dan; Su, Cheng-Yong; Barboiu, Mihail
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5556 - 5559
• a: 12.658 ± 0.0007 Å
• b: 14.765 ± 0.0006 Å
• c: 19.6938 ± 0.0011 Å
• α: 102.257 ± 0.004°
• β: 99.362 ± 0.005°
• γ: 103.809 ± 0.004°
• Cell volume: 3403.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1374
• Residual factor for significantly intense reflections: 0.1206
• Weighted residual factors for significantly intense reflections: 0.286
• Weighted residual factors for all reflections included in the refinement: 0.2954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No