Crystallography Open Database

Information card for entry 8107598

Preview

Coordinates	8107598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Br2 N2 O S2
Calculated formula	C13 H8 Br2 N2 O S2
SMILES	Brc1sc(c2oc(SCc3ccc(Br)cc3)nn2)cc1
Title of publication	Crystal structure of 2-[(4-bromobenzyl)thio]-5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole, C13H8Br2N2OS2
Authors of publication	Al-Omary, Fatmah A. M.; Blacque, Olivier; Alanazi, Fahdah S.; Tiekink, Edward R. T.; El-Emam, Ali A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	5
Pages of publication	911 - 913
a	13.405 ± 0.0004 Å
b	4.7716 ± 0.0001 Å
c	11.7303 ± 0.0004 Å
α	90°
β	105.885 ± 0.003°
γ	90°
Cell volume	721.66 ± 0.04 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286900 (current)	2023-10-11	cif/ Adding structures of 8107598 via cif-deposit CGI script.	8107598.cif