Information card for entry 7229485

Structure parameters

• Formula: C78 H96 N4 O10 S4
• Calculated formula: C78 H96 N4 O10 S4
• SMILES: c1c(c2c(c(c1)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)c1c(ccc(c1C2=O)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)NS(=O)(=O)c1ccc(cc1)C(C)(C)C.c1(c(c(c(c(c1C)C)C)C)C)C.c1(c(c(c(c(c1C)C)C)C)C)C
• Title of publication: Selective MeCN/EtCN sorption and preferential inclusion of substituted benzenes in a cage structure with arylsulfonamide-armed anthraquinones
• Authors of publication: Takeda, Takashi; Noro, Shin-ichiro; Nakamura, Takayoshi; Suzuki, Yasutaka; Kawamata, Jun; Akutagawa, Tomoyuki
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 17
• a: 14.0762 ± 0.0003 Å
• b: 11.0705 ± 0.0002 Å
• c: 23.2945 ± 0.0005 Å
• α: 90°
• β: 92.1146 ± 0.001°
• γ: 90°
• Cell volume: 3627.52 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1221
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.2324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No