Information card for entry 1514903

Structure parameters

• Common name: 4
• Formula: C22 H39 Na O9 S
• Calculated formula: C22 H39 Na O9 S
• SMILES: S(=O)(=O)([C@H]1[C@]23CC[C@@H]4[C@](CCC[C@]4([C@@H]2CC[C@@](C3)(C1=O)C)C)(C)C(=O)O)[O-].C(C)O.[Na+].O.O
• Title of publication: A novel Na+ coordination mediated supramolecular organogel based on isosteviol: water-assisted self-assembly, in situ forming and selective gelation abilities
• Authors of publication: Zhang, Tao; Wu, Ya; Gao, Lihong; Song, Zhongtai; Zhao, Li; Zhang, Yunxiao; Tao, Jingchao
• Journal of publication: Soft Matter
• Year of publication: 2013
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 638
• a: 12.847 ± 0.003 Å
• b: 7.442 ± 0.0015 Å
• c: 13.875 ± 0.003 Å
• α: 90°
• β: 106.04 ± 0.03°
• γ: 90°
• Cell volume: 1274.9 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No