Crystallography Open Database

Information card for entry 7213572

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Structure parameters

Chemical name	5-(3-methoxybenzyl)-1,3,4-thiadiazole-2(3H)-thione
Formula	C10 H10 N2 O2 S
Calculated formula	C10 H10 N2 O2 S
SMILES	O1C(=S)NN=C1Cc1cc(OC)ccc1
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	8.6916 ± 0.0007 Å
b	13.2144 ± 0.0011 Å
c	8.9458 ± 0.0007 Å
α	90°
β	93.96 ± 0.004°
γ	90°
Cell volume	1025.01 ± 0.14 Å³
Cell temperature	91 ± 2 K
Ambient diffraction temperature	91 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7213572.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7213572.cif
105128	2014-03-11	cif/ Adding structures of 7213571, 7213572, 7213573, 7213574, 7213575 via cif-deposit CGI script.	7213572.cif