Crystallography Open Database

Information card for entry 2244049

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Structure parameters

Chemical name	2-(Benzo[<i>d</i>]thiazol-2-yl)-3,3-bis(ethylsulfanyl)acrylonitrile
Formula	C14 H14 N2 S3
Calculated formula	C14 H14 N2 S3
SMILES	s1c(nc2ccccc12)C(=C(SCC)SCC)C#N
Title of publication	Crystal structure of 2-(benzo[<i>d</i>]thiazol-2-yl)-3,3-bis(ethylsulfanyl)acrylonitrile
Authors of publication	Azzam, Rasha A.; Elgemeie, Galal H.; Elsayed, Rasha E.; Gad, Nagwa M.; Jones, Peter G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	4
a	10.0771 ± 0.0003 Å
b	16.0292 ± 0.0005 Å
c	17.8768 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2887.6 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
273638 (current)	2022-03-11	cif/ hkl/ Adding structures of 2244049 via cif-deposit CGI script.	2244049.cif 2244049.hkl