Crystallography Open Database

Information card for entry 4135623

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Structure parameters

Formula	C27 H18 N4 O2 S
Calculated formula	C27 H18 N4 O2 S
SMILES	c1(c2c(cccc2)O)nn(c(c2c(cccc2)O)n1)c1ccc(cc1)c1nc2c(cccc2)s1
Title of publication	Deferasirox (ExJade): An FDA-Approved AIEgen Platform with Unique Photophysical Properties.
Authors of publication	Sedgwick, Adam C.; Yan, Kai-Cheng; Mangel, Daniel N.; Shang, Ying; Steinbrueck, Axel; Han, Hai-Hao; Brewster, 2nd, James T; Hu, Xi-Le; Snelson, Dylan W.; Lynch, Vincent M.; Tian, He; He, Xiao-Peng; Sessler, Jonathan L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	3
Pages of publication	1278 - 1283
a	31.4363 ± 0.0009 Å
b	8.9581 ± 0.0002 Å
c	7.7402 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2179.71 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4135623.cif
261488	2021-02-04	cif/ Adding structures of 4135623 via cif-deposit CGI script.	4135623.cif