Information card for entry 1544321

Structure parameters

• Formula: C28 H53 N2 Na2 O25.5 S4
• Calculated formula: C28 H53 N2 Na2 O25.5 S4
• SMILES: c12ccc3c4c(ccc(c14)c(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].[NH3+]CCCCCC(=[O][Na]1([OH2][Na]([O]=C(CCCCC[NH3+])O)([OH2]1)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])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: 9.572 ± 0.0002 Å
• b: 19.0529 ± 0.0004 Å
• c: 22.861 ± 0.0005 Å
• α: 89.387 ± 0.002°
• β: 85.105 ± 0.002°
• γ: 89.819 ± 0.002°
• Cell volume: 4153.81 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No