Information card for entry 2225423

Structure parameters

• Chemical name: 5,11,17,23-Tetrabromo-25,26,27,28-tetrakis(4-tolylsulfonyloxy)-2,8,14,20- tetrathiacalix[4]arene dichloromethane solvate
• Formula: C53 H38 Br4 Cl2 O12 S8
• Calculated formula: C53 H38 Br4 Cl2 O12 S8
• SMILES: Brc1cc2c(c(c1)Sc1cc(Br)cc(c1OS(=O)(=O)c1ccc(cc1)C)Sc1cc(cc(c1OS(=O)(=O)c1ccc(cc1)C)Sc1c(c(cc(Br)c1)S2)OS(=O)(=O)c1ccc(cc1)C)Br)OS(=O)(=O)c1ccc(cc1)C.C(Cl)Cl
• Title of publication: 5,11,17,23-Tetrabromo-25,26,27,28-tetrakis(4-tolylsulfonyloxy)-2,8,14,20-tetrathiacalix[4]arene dichloromethane solvate
• Authors of publication: Chen, Yue-Feng; Liu, Yang; Ma, Jian-Ping; Guo, Dian-Shun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o871 - o872
• a: 12.6945 ± 0.0014 Å
• b: 20.793 ± 0.002 Å
• c: 23.19 ± 0.003 Å
• α: 90°
• β: 103.35 ± 0.002°
• γ: 90°
• Cell volume: 5955.7 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes