Information card for entry 1567007

Structure parameters

• Formula: C156 H144 Cl6 N12 O6
• Calculated formula: C156 H144 Cl6 N12 O6
• SMILES: Clc1cc2c(c3c(OCC)cc2c2cc4cc(/C=N/[C@H]5[C@H](/N=C/c6cc7cc(c8cc(OCC)c(c9c8cc(Cl)cc9)c8c(OCC)cc(c9cc%10/C=N/[C@@H]%11CCCC[C@H]%11/N=C/c%11cc(c%12c%13c(ccc(Cl)c%13)c3c(OCC)c%12)cc(/C=N/[C@H]3[C@H](/N=C/c%12cc(c%13c%14cc(Cl)ccc%14c(c(OCC)c%13)c%13c(OCC)cc(c%14cc(/C=N/[C@H]%15[C@H](/N=C/4)CCCC%15)cc(c%14)/C=N/[C@H]4[C@H](/N=C/7)CCCC4)c4c%13ccc(Cl)c4)cc(/C=N/[C@H]4[C@H](/N=C/c(c9)c%10)CCCC4)c%12)CCCC3)c%11)c3cc(Cl)ccc83)c6)CCCC5)c2)cc1
• Title of publication: Enantioselective Assembly and Recognition of Heterochiral Porous Organic Cages Deduced from Binary Chiral Components
• Authors of publication: Jiang, Jianzhuang; Liu, Chao; Jin, Yucheng; Qi, Dongdong; Ding, Xu; Ren, Huimin; Wang, Hailong
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 13.9655 ± 0.0004 Å
• b: 39.9035 ± 0.001 Å
• c: 15.4673 ± 0.0003 Å
• α: 90°
• β: 100.516 ± 0.002°
• γ: 90°
• Cell volume: 8474.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2092
• Weighted residual factors for all reflections included in the refinement: 0.2295
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No