Crystallography Open Database

Information card for entry 7221560

Preview

Coordinates	7221560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Cu N3 O4
Calculated formula	C22 H17 Cu N3 O4
SMILES	c12ccccc1[n]1[Cu]3([N](=Cc4ccc(cc4O3)O)c3c(c1[nH]2)cccc3)OC(=O)C
Title of publication	A Cu(II) Complex-based Fluorescence Chemosensor for Cyanide in Aqueous Media
Authors of publication	Wang, Dan; Zheng, Jianquan; yan, xi; Zheng, Xiangjun; Jin, Lin-Pei
Journal of publication	RSC Adv.
Year of publication	2015
a	7.89 ± 0.005 Å
b	16.186 ± 0.011 Å
c	15.193 ± 0.01 Å
α	90°
β	98.385 ± 0.01°
γ	90°
Cell volume	1920 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0445
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221560.cif
152080	2015-07-15	cif/ Adding structures of 7221560 via cif-deposit CGI script.	7221560.cif