Crystallography Open Database

Information card for entry 4514528

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Structure parameters

Formula	C28 H21 Fe N4 O4
Calculated formula	C28 H21 Fe N4 O4
SMILES	[Fe]1234(Oc5c(C=[N]1NC(=[O]4)c1ccccc1)cccc5)Oc1ccccc1C=[N]3N=C(O2)c1ccccc1
Title of publication	Stable Hydrazone-Linked Covalent Organic Frameworks Containing O,N,O'-Chelating Sites for Fe(III) Detection in Water.
Authors of publication	Chen, Gui; Lan, Hai-Hang; Cai, Song-Liang; Sun, Bing; Li, Xin-Le; He, Zi-Hao; Zheng, Sheng-Run; Fan, Jun; Liu, Yi; Zhang, Wei-Guang
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	13
Pages of publication	12830 - 12837
a	20.896 ± 0.0014 Å
b	9.188 ± 0.0006 Å
c	12.12 ± 0.0006 Å
α	90°
β	96.406 ± 0.006°
γ	90°
Cell volume	2312.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.2044
Weighted residual factors for all reflections included in the refinement	0.2168
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514528.cif
219713	2019-10-28	cif/ Adding structures of 4514528 via cif-deposit CGI script.	4514528.cif