Crystallography Open Database

Information card for entry 4516230

Preview

Coordinates	4516230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 Cu4 I4 N4 S8
Calculated formula	C36 H36 Cu4 I4 N4 S8
SMILES	c12ccccc1[n](c(s2)SCC)[Cu]12[I][Cu]34[I]1[Cu]1([n]5c6c(sc5[S]2CC)cccc6)[I][Cu]([I]41)([n]1c2c(cccc2)sc1SCC)[S](c1[n]3c2c(s1)cccc2)CC
Title of publication	Hybrid Copper Iodide Cluster-Based Pellet Sensor for Highly Selective Optical Detection of o-Nitrophenol and Tetracycline Hydrochloride in Aqueous Solution
Authors of publication	Liu, Guang-Ning; Xu, Rang-Dong; Zhao, Ruo-Yu; Sun, Yiqiang; Bo, Qi-Bing; Duan, Zhong-Yao; Li, Yue-Hua; Wang, Yang-Yang; Wu, Qian; Li, Cuncheng
Journal of publication	ACS Sustainable Chemistry & Engineering
Year of publication	2019
Journal volume	7
Journal issue	23
Pages of publication	18863
a	11.2976 ± 0.0007 Å
b	14.1599 ± 0.0008 Å
c	15.1689 ± 0.001 Å
α	90°
β	107.882 ± 0.007°
γ	90°
Cell volume	2309.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0357
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0542
Weighted residual factors for all reflections included in the refinement	0.0587
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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
246541 (current)	2020-01-04	cif/ Updating files of 4516230 Original log message: Adding full bibliography for 4516230.cif.	4516230.cif
227893	2019-11-16	cif/ Adding structures of 4516230 via cif-deposit CGI script.	4516230.cif