Information card for entry 7229479

Structure parameters

• Formula: C72 H84 N4 O10 S4
• Calculated formula: C72 H84 N4 O10 S4
• SMILES: C1(=O)c2c(ccc(c2C(=O)c2c(ccc(c12)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)NS(=O)(=O)c1ccc(C(C)(C)C)cc1.c1(cccc(c1C)C)C.c1(c(c(ccc1)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: 11.4757 ± 0.0005 Å
• b: 12.2489 ± 0.0005 Å
• c: 12.7795 ± 0.0006 Å
• α: 85.3743 ± 0.0019°
• β: 76.109 ± 0.0018°
• γ: 70.8493 ± 0.0019°
• Cell volume: 1647.3 ± 0.13 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: 0.2328
• Residual factor for significantly intense reflections: 0.123
• Weighted residual factors for significantly intense reflections: 0.3184
• Weighted residual factors for all reflections included in the refinement: 0.4139
• 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