Crystallography Open Database

Information card for entry 2019437

2019436 << 2019437 >> 2019438

Preview

Coordinates	2019437.cif
Original IUCr paper	HTML

Structure parameters

Common name	6,7-dicyano-1,3,5,2,4-trithiadiazepine
Chemical name	1,3,5,2,4-Trithiadiazepine-6,7-dicarbonitrile
Formula	C4 N4 S3
Calculated formula	C4 N4 S3
SMILES	N#CC1SN=S=NSC=1C#N
Title of publication	Three trithiadiazepines and a trithiatriazepine
Authors of publication	Jones, Ray
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	60 - 66
a	3.897 ± 0.001 Å
b	16.881 ± 0.009 Å
c	10.91 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	717.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019437.cif
107922	2014-03-23	cif/ hkl/ Adding structures of 2019435, 2019436, 2019437, 2019438 via cif-deposit CGI script.	2019437.cif