Crystallography Open Database

Information card for entry 7222457

Preview

Coordinates	7222457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 N4 S3
Calculated formula	C9 H12 N4 S3
Title of publication	Highly mild approach towards synthesis of tetrasubstituted thiophenes by an organic salt afforded by cyclic thioureas and ketene dithioacetals
Authors of publication	Alizadeh, Abdolali; Vahabi, Amir Hossein; Bazgir, Ayoob; Khavasi, Hamid Reza; Zhu, Zhe; Ng, Seik Weng
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	103
Pages of publication	85028
a	15.5299 ± 0.0017 Å
b	7.0738 ± 0.0014 Å
c	12.0531 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1324.1 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222457.cif
160994	2015-10-08	cif/ Adding structures of 7222455, 7222456, 7222457 via cif-deposit CGI script.	7222457.cif