Crystallography Open Database

Information card for entry 7055080

Preview

Coordinates	7055080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 N4 O5 S
Calculated formula	C20 H16 N4 O5 S
SMILES	O=C(N/N=C/c1c(O)cccc1)c1cc[nH+]cc1.S1(=O)([O-])=NC(=O)c2c1cccc2
Title of publication	Saccharin salts of biologically active hydrazone derivatives
Authors of publication	Surov, Artem O.; Voronin, Alexander P.; Simagina, Anna A.; Churakov, Andrei V.; Skachilova, Sophia Y.; Perlovich, German L.
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	11
Pages of publication	8614
a	6.1217 ± 0.0011 Å
b	24.779 ± 0.005 Å
c	12.246 ± 0.002 Å
α	90°
β	98.345 ± 0.003°
γ	90°
Cell volume	1837.9 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1198
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
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.	7055080.cif
171323	2015-12-09	cif/ Updating files of 7055080, 7055081 Original log message: Adding full bibliography for 7055080--7055081.cif.	7055080.cif
153715	2015-08-27	cif/ Adding structures of 7055080, 7055081 via cif-deposit CGI script.	7055080.cif