Crystallography Open Database

Information card for entry 1564713

Preview

Coordinates	1564713.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
269264 (current)	2021-09-24	cif/ Adding structures of 1564707, 1564708, 1564709, 1564710, 1564711, 1564712, 1564713 via cif-deposit CGI script.	1564713.cif