Crystallography Open Database

Information card for entry 2311472

Preview

Coordinates	2311472.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-(Benzothiazol-2-yl)thiophene
Formula	C11 H7 N S2
Calculated formula	C11 H7 N S2
Title of publication	Green synthesis and crystal structure of 3-(benzo-thia-zol-2-yl)thio-phene.
Authors of publication	Nguyen Ngoc, Linh; Vu Quoc, Trung; Duong Quoc, Hoan; Vu Quoc, Manh; Truong Minh, Luong; Thang Pham, Chien; Van Meervelt, Luc
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1647 - 1651
a	6.1368 ± 0.0004 Å
b	13.9799 ± 0.0009 Å
c	11.4609 ± 0.0007 Å
α	90°
β	100.193 ± 0.002°
γ	90°
Cell volume	967.73 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.1702
Weighted residual factors for all reflections included in the refinement	0.1715
Goodness-of-fit parameter for all reflections included in the refinement	1.222
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
245909 (current)	2019-12-25	cif/ Adding structures of 2311472 via cif-deposit CGI script.	2311472.cif