Information card for entry 1567008

Structure parameters

• Formula: C156 H144 Cl6 N12 O6
• Calculated formula: C156 H144 Cl6 N12 O6
• SMILES: C(Oc1c2c3c(c(c4cc5cc(/C=N/[C@@H]6[C@@H](/N=C/c7cc8cc(/C=N/[C@@H]9[C@@H](/N=C/c%10cc(/C=N/[C@@H]%11[C@@H](/N=C/5)CCCC%11)cc(c5cc(OCC)c(c%11c%12c(cc(Cl)cc%12)c(c%12cc%13/C=N/[C@@H]%14[C@@H](/N=C/c%15cc(cc(/C=N/[C@H]%16CCCC[C@@H]%16/N=C/c%16cc(c%17c%18c(ccc(Cl)c%18)c2c(OCC)c%17)cc(/C=N/[C@@H]2[C@@H](/N=C/c(c%12)c%13)CCCC2)c%16)c%15)c2cc(OCC)c(c%12c%13ccc(Cl)cc%13c8cc%12OCC)c8c2cc(Cl)cc8)CCCC%14)cc%11OCC)c2c5cc(Cl)cc2)c%10)CCCC9)c7)CCCC6)c4)c1)cc(Cl)cc3)C
• 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: 14.1106 ± 0.0003 Å
• b: 40.2961 ± 0.001 Å
• c: 15.5297 ± 0.0003 Å
• α: 90°
• β: 101.091 ± 0.002°
• γ: 90°
• Cell volume: 8665.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No