Crystallography Open Database

Information card for entry 1552227

Preview

Coordinates	1552227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H62 Cl6 Cu3 N6 O8 S2
Calculated formula	C54 H62 Cl6 Cu3 N6 O8 S2
SMILES	[Cu]123(Cl)[S](CC[N]2(Cc2[n]1cccc2)Cc1[n]3c(ccc1)COc1ccc2c(oc(=O)cc2)c1)CC.[Cu]123(Cl)[S](CC[N]2(Cc2[n]1cccc2)Cc1[n]3c(ccc1)COc1ccc2c(oc(=O)cc2)c1)CC.[Cu](Cl)(Cl)([Cl-])[Cl-].OC.OC
Title of publication	Selective Catecholamine Detection in Living Cells by a Copper-based Oxidative Reactivity
Authors of publication	Tong, Ka Yan; Zhao, Jia; Tse, Chun-Wai; Wan, Pui-Ki; Rong, Jianhui; Au-Yeung, Ho Yu
Journal of publication	Chemical Science
Year of publication	2019
a	13.36 ± 0.03 Å
b	13.86 ± 0.03 Å
c	15.84 ± 0.03 Å
α	88.34 ± 0.03°
β	84.94 ± 0.03°
γ	87.51 ± 0.03°
Cell volume	2918 ± 11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.189
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for significantly intense reflections	0.1395
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
217533 (current)	2019-08-15	cif/ Adding structures of 1552227, 1552228, 1552229 via cif-deposit CGI script.	1552227.cif