Crystallography Open Database

Information card for entry 8106421

Preview

Coordinates	8106421.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(benzo[d]thiazol-2-yl)-3-phenylthiourea
Formula	C14 H11 N3 S2
Calculated formula	C14 H11 N3 S2
SMILES	s1c(nc2c1cccc2)NC(=S)Nc1ccccc1
Title of publication	Crystal structure of 1-(benzo[d]thiazol-2-yl)-3-phenylthiourea, C14H11N3S2
Authors of publication	Jambi, Suhair M. S.; Al-Obaid, Abdul-Rahman M.; Hosten, Eric C.; Betz, Richard; Bari, Ahmed
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	1
Pages of publication	29 - 30
a	5.7607 ± 0.0005 Å
b	9.8397 ± 0.0009 Å
c	12.092 ± 0.0011 Å
α	72.899 ± 0.004°
β	81.833 ± 0.004°
γ	86.796 ± 0.005°
Cell volume	648.4 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
280150 (current)	2023-01-06	cif/ Adding structures of 8106421 via cif-deposit CGI script.	8106421.cif