Information card for entry 8102431

Structure parameters

• Formula: C28 H22 N2 O6 S2
• Calculated formula: C28 H22 N2 O6 S2
• SMILES: S(=O)(=O)(N1c2c(cccc2)C(=O)N(S(=O)(=O)c2ccc(C)cc2)c2c(C1=O)cccc2)c1ccc(C)cc1
• Title of publication: Crystal structure of N,N-ditosyldibenzo-1,5-diazocane-2,6-dione, C28H22N2O6S2
• Authors of publication: Xiao-Qing Cai; Ai-Li Liu; Xiao-Wei Yan; Ke-Jian Zhao; Mei-Rong Li; Xiao-Nuan Xie
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 2
• Pages of publication: 224
• a: 22.5911 ± 0.0013 Å
• b: 13.3972 ± 0.0008 Å
• c: 19.8743 ± 0.0012 Å
• α: 90°
• β: 94.018 ± 0.001°
• γ: 90°
• Cell volume: 6000.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No