Information card for entry 7229478

Structure parameters

• Formula: C31 H27 N3 O6 S2
• Calculated formula: C31 H27 N3 O6 S2
• SMILES: S(=O)(=O)(Nc1cccc2C(=O)c3cccc(NS(=O)(=O)c4ccc(cc4)C)c3C(=O)c12)c1ccc(cc1)C.N#CCC
• 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: 8.62524 ± 0.00016 Å
• b: 12.5088 ± 0.0002 Å
• c: 13.0025 ± 0.0002 Å
• α: 87.7507 ± 0.0011°
• β: 79.534 ± 0.001°
• γ: 85.0219 ± 0.0011°
• Cell volume: 1373.92 ± 0.04 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: 0.0683
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No