Information card for entry 7229483

Structure parameters

• Formula: C34 H34 N2 O6 S2
• Calculated formula: C34 H34 N2 O6 S2
• SMILES: S(=O)(=O)(Nc1c2C(=O)c3c(C(=O)c2ccc1)c(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)ccc3)c1ccc(cc1)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: 11.6922 ± 0.0002 Å
• b: 20.8466 ± 0.0004 Å
• c: 13.0536 ± 0.0002 Å
• α: 90°
• β: 101.529 ± 0.0007°
• γ: 90°
• Cell volume: 3117.53 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No