Information card for entry 1564713

Structure parameters

• Formula: C384 H386 N48 O72
• Calculated formula: C384 H380 N48 O72
• SMILES: C(C)(C[C@H]1c2c(c3c(c([C@@H](CC(C)C)c4cc5[C@@H](CC(C)C)c6cc7[C@@H](CC(C)C)c8c(c(c(O)c1c8)/C=N/NC(=O)c1ccc(cc1)C(=O)N/N=C/c1c(O)c8cc([C@H](c9cc%10[C@H](c%11c(c%12c(O)c(c%11)[C@H](c%11cc(c(O)c(c%11O)/C=N/NC(=O)c%11ccc(cc%11)C(=O)N/N=C/c%11c(c%13[C@@H](CC(C)C)c%14c(c%15c(c([C@H](c%16c(c(c(c([C@H](c%17c(c(c(c([C@@H](CC(C)C)c(c%11O)c%13)c%17)O)/C=N/NC(=O)c%11ccc(cc%11)C(=O)N/N=C/3)O)CC(C)C)c%16)O)/C=N/NC(=O)c3ccc(cc3)C(=O)N/N=C/c3c(O)c%11cc([C@@H](c%13c(O)c(c(O)c(c%13)[C@@H](c%13cc%16c(O)c(c%13O)/C=N/NC(=O)c%13ccc(cc%13)C(=O)N/N=C/c%13c(c%17[C@@H](CC(C)C)c%18c(c(c(c([C@@H](c%19c(c(c(c([C@@H](c%20c(c(c(c([C@@H](CC(C)C)c(c%13O)c%17)c%20)O)/C=N/NC(=O)c%13ccc(cc%13)C(=O)N/N=C/c%13c(c%17[C@@H](CC(C)C)c%20cc([C@@H](CC(C)C)c%21c(c(c(c([C@@H](CC(C)C)c%22c(c(c(c([C@@H](CC(C)C)c(c%13O)c%17)c%22)O)/C=N/NC(=O)c%13ccc(cc%13)C(=O)N/N=C/%12)O)c%21)O)/C=N/NC(=O)c%12ccc(cc%12)C(=O)N/N=C/%15)O)c(c(c%20O)/C=N/NC(=O)c%12ccc(cc%12)C(=O)N/N=C/c%12c(O)c(cc([C@@H]%11CC(C)C)c%12O)[C@H]%16CC(C)C)O)O)O)CC(C)C)c%19)O)/C=N/NC(=O)c%11ccc(cc%11)C(=O)N/N=C/c(c9O)c%10O)O)CC(C)C)c%18)O)/C=N/NC(=O)c9ccc(cc9)C(=O)N/N=C/c(c7O)c6O)O)O)CC(C)C)/C=N/NC(=O)c6ccc(cc6)C(=O)N/N=C/c(c5O)c4O)CC(C)C)c3O)O)CC(C)C)c%14)O)O)O)[C@H]8CC(C)C)CC(C)C)O)CC(C)C)CC(C)C)c1O)O)c2)O)O)C
• Title of publication: Water-Stable Hydrazone-Linked Porous Organic Cages
• Authors of publication: Yang, Miao; Qiu, Fenglei; M. El-Sayed, El-Sayed; Wang, Wenjing; du, shunfu; Su, Kongzhao; Yuan, Daqiang
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 44.0956 ± 0.0009 Å
• b: 44.5782 ± 0.0008 Å
• c: 48.2469 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 94839 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 48
• Hermann-Mauguin space group symbol: P n n n :2
• Hall space group symbol: -P 2ab 2bc
• Residual factor for all reflections: 0.3544
• Residual factor for significantly intense reflections: 0.2321
• Weighted residual factors for significantly intense reflections: 0.56
• Weighted residual factors for all reflections included in the refinement: 0.63
• Goodness-of-fit parameter for all reflections included in the refinement: 1.573
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No