Crystallography Open Database

Information card for entry 7213574

Preview

Coordinates	7213574.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-(2-methoxyphenethyl)-1,3,4-thiadiazole-2(3H)-thione
Formula	C11 H12 N2 O2 S
Calculated formula	C11 H12 N2 O2 S
SMILES	O1C(=S)NN=C1CCc1c(OC)cccc1
Title of publication	Similarities and differences in the crystal packing of methoxybenzyl and methoxyphenylethyl-1,3,4-oxadiazole-2(3H)-thiones
Authors of publication	Khan, Imtiaz; Ibrar, Aliya; Simpson, Jim
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	164
a	9.8668 ± 0.0008 Å
b	6.9888 ± 0.0006 Å
c	16.1978 ± 0.0013 Å
α	90°
β	98.855 ± 0.004°
γ	90°
Cell volume	1103.64 ± 0.16 Å³
Cell temperature	92 ± 2 K
Ambient diffraction temperature	92 ± 2 K
Number of distinct elements	5
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	0.0407
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7213574.cif
105128	2014-03-11	cif/ Adding structures of 7213571, 7213572, 7213573, 7213574, 7213575 via cif-deposit CGI script.	7213574.cif