Crystallography Open Database

Information card for entry 7221191

Preview

Coordinates	7221191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H6 F5 N3 O3
Calculated formula	C13 H6 F5 N3 O3
SMILES	c1(c(c(c(c(c1F)F)F)F)F)N/N=C/c1cc(ccc1O)N(=O)=O
Title of publication	A simple and dual responsive efficient new Schiff base chemoreceptor for selective sensing of F- and Hg2+: application to bioimaging in living cells and mimicking of molecular logic gates
Authors of publication	Banerjee, Priyabrata; Roy Chowdhury, Additi; Ghosh, Pritam; Roy, Biswajit Gopal; Mitra, Partha; Mukhopadhyay, Subhra Kanti
Journal of publication	RSC Adv.
Year of publication	2015
a	8.404 ± 0.002 Å
b	13.281 ± 0.003 Å
c	11.867 ± 0.003 Å
α	90°
β	102.612 ± 0.005°
γ	90°
Cell volume	1292.6 ± 0.5 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	0.0839
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.2086
Weighted residual factors for all reflections included in the refinement	0.2322
Goodness-of-fit parameter for all reflections included in the refinement	1.22
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.	7221191.cif
144576	2015-07-11	cif/ Adding structures of 7221191 via cif-deposit CGI script.	7221191.cif