Information card for entry 7229489

Structure parameters

• Formula: C77 H93 Cl3 N4 O10 S4
• Calculated formula: C77 H93 Cl3 N4 O10 S4
• 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: 14.1225 ± 0.0003 Å
• b: 17.0279 ± 0.0003 Å
• c: 17.493 ± 0.0003 Å
• α: 81.2059 ± 0.0011°
• β: 69.2791 ± 0.0011°
• γ: 72.4461 ± 0.001°
• Cell volume: 3746.3 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1338
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No