Information card for entry 7229486

Structure parameters

• Formula: C68 H70 N6 O10 S4
• Calculated formula: C68 H70 N6 O10 S4
• SMILES: c1cc(S(=O)(=O)Nc2c3C(=O)c4c(C(=O)c3c(cc2)NS(=O)(=O)c2ccc(cc2)C(C)(C)C)c(ccc4NS(=O)(=O)c2ccc(cc2)C(C)(C)C)NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ccc1C(C)(C)C.c1(C#N)ccccc1.c1c(C#N)cccc1
• 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: 10.9203 ± 0.0002 Å
• b: 11.9997 ± 0.0002 Å
• c: 12.8965 ± 0.0002 Å
• α: 84.6483 ± 0.001°
• β: 73.4045 ± 0.0009°
• γ: 75.8535 ± 0.001°
• Cell volume: 1569.95 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No