Information card for entry 1544319

Structure parameters

• Formula: C40 H76 N10 O20 S4
• Calculated formula: C40 H76 N10 O20 S4
• SMILES: S(=O)(=O)([O-])c1c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc(c(S(=O)(=O)[O-])c1)c2c34.O=C(NNC(=[NH2+])N)CCCCCCCCCC[NH3+].O.O.O.O=C(NNC(=[NH2+])N)CCCCCCCCCC[NH3+].O.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: 7.7136 ± 0.0004 Å
• b: 12.8367 ± 0.0005 Å
• c: 26.8813 ± 0.0011 Å
• α: 90°
• β: 92.503 ± 0.004°
• γ: 90°
• Cell volume: 2659.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.212
• Weighted residual factors for all reflections included in the refinement: 0.3003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No