Information card for entry 1544323

Structure parameters

• Formula: C30 H48 N10 O16 S4
• Calculated formula: C30 H48 N10 O16 S4
• SMILES: S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])c2c3c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(c31)cc2.O=C(NNC(=[NH2+])N)CCCCC[NH3+].O.O=C(NNC(=[NH2+])N)CCCCC[NH3+].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: 7.6006 ± 0.0007 Å
• b: 10.2393 ± 0.0007 Å
• c: 12.7741 ± 0.0008 Å
• α: 96.042 ± 0.005°
• β: 101.703 ± 0.006°
• γ: 91.37 ± 0.006°
• Cell volume: 967.02 ± 0.13 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No