Information card for entry 7229487

Structure parameters

• Formula: C70 H82 N4 O10 S4
• Calculated formula: C70 H82 N4 O10 S4
• SMILES: O=S(=O)(Nc1c2c(O)c3c(c(O)c2c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)cc1)c(ccc3NS(=O)(=O)c1ccc(cc1)C(C)(C)C)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.c1c(cccc1C)C.c1c(cccc1C)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: 11.2092 ± 0.0004 Å
• b: 12.181 ± 0.0004 Å
• c: 12.8326 ± 0.0004 Å
• α: 85.505 ± 0.0017°
• β: 74.8198 ± 0.0018°
• γ: 73.1335 ± 0.0018°
• Cell volume: 1618.27 ± 0.1 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: 0.1313
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.27
• Weighted residual factors for all reflections included in the refinement: 0.3241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No