Information card for entry 1517200

Structure parameters

• Formula: C27 H38 Cl Na O10 S2
• Calculated formula: C27 H38 Cl Na O10 S2
• SMILES: [Na]1234([O]5c6c7cc(C)cc6CSCc6c([O]4CC[O]3CC[O]2CC[O]1CC5)c(cc(C)c6)CSC7)([OH]C)OCl(=O)(=O)=O
• Title of publication: Synthesis, Complexation, and Supramolecular Assembly of 21,30-Dithia-17,25-dimethyl-1,4,7,10,13- pentaoxa[13.3.3](1,2,6)cyclophane†
• Authors of publication: Xu, Jianwei; Lai, Yee-Hing
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 19
• Pages of publication: 3211
• a: 20.1965 ± 0.0006 Å
• b: 9.2913 ± 0.0003 Å
• c: 16.3782 ± 0.0005 Å
• α: 90°
• β: 90.883 ± 0.001°
• γ: 90°
• Cell volume: 3073.03 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No