Information card for entry 1560718

Structure parameters

• Formula: C38 H38 Cl6 N8 S6
• Calculated formula: C38 H38 Cl6 N8 S6
• SMILES: s1c2C=NCCN3CCN=Cc4sc5sc(cc5c4)C=NCCN(CCN=Cc4sc1c(c4)c2)CCN=Cc1sc2sc(cc2c1)C=NCC3.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Selective adsorptive separation of cyclohexane over benzene using thienothiophene cages
• Authors of publication: Ding, Yanjun; Alimi, Lukman O.; Moosa, Basem; Maaliki, Carine; Jacquemin, Johan; Huang, Feihe; Khashab, Niveen M.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 5315 - 5318
• a: 10.2559 ± 0.0003 Å
• b: 15.7584 ± 0.0005 Å
• c: 16.1989 ± 0.0006 Å
• α: 67.534 ± 0.001°
• β: 71.56 ± 0.001°
• γ: 75.75 ± 0.001°
• Cell volume: 2271.55 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0533
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No