Crystallography Open Database

Information card for entry 7216995

Preview

Coordinates	7216995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 N3 S
Calculated formula	C6 H5 N3 S
SMILES	n1snc2c(N)cccc12
Title of publication	Novel applications of functionalized 2,1,3-benzothiadiazoles for coordination chemistry and crystal engineering
Authors of publication	Bashirov, Denis A.; Sukhikh, Taisiya S.; Kuratieva, Natalia V.; Chulanova, Elena A.; Yushina, Irina V.; Gritsan, Nina P.; Konchenko, Sergey N.; Zibarev, Andrey V.
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	54
Pages of publication	28309
a	12.9346 ± 0.0004 Å
b	21.7846 ± 0.0008 Å
c	4.7923 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1350.35 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
180500 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69.	7216995.cif
118830	2014-07-01	cif/ Adding structures of 7216995, 7216996, 7216997, 7216998 via cif-deposit CGI script.	7216995.cif