Information card for entry 1544320

Structure parameters

• Formula: C30 H54 N10 O17 S4
• Calculated formula: C30 H54 N10 O17 S4
• SMILES: S(=O)(=O)([O-])c1c2c3c(c(S(=O)(=O)[O-])c1)ccc1c3c(cc2)c(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].O.OC(=O)CCCCCCCCCC[NH3+].O.O.NC(=[NH2+])N.[NH2+]=C(N)N.NC(=[NH2+])N
• 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: 18.5465 ± 0.0008 Å
• b: 16.3492 ± 0.0007 Å
• c: 28.7869 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8728.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No