Crystallography Open Database

Information card for entry 7056232

Preview

Coordinates	7056232.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetrazol ylselanyl methyl (p-tolyl) oxadiazole
Chemical name	2-((1H-tetrazol-5-ylselanyl)methyl)-5-(p-tolyl)-1,3,4-oxadiazole
Formula	C11 H10 N6 O Se
Calculated formula	C11 H10 N6 O Se
SMILES	[Se](c1[nH]nnn1)Cc1oc(nn1)c1ccc(cc1)C
Title of publication	Synthesis and electrochemical and antioxidant properties of chalcogenocyanateoxadiazole and 5-heteroarylchalcogenomethyl-1H-tetrazole derivatives
Authors of publication	Leal, Julliano Guerin; Sauer, André Carpes; Mayer, João Cândido Pilar; Stefanello, Sílvio Terra; Gonçalves, Debora Farina; Soares, FAA; Iglesias, Bernardo Almeida; Back, Davi Fernando; Rodrigues, Oscar E. D.; Dornelles, Luciano
Journal of publication	New J. Chem.
Year of publication	2017
a	6.246 ± 0.002 Å
b	23.899 ± 0.007 Å
c	8.301 ± 0.002 Å
α	90°
β	97.582 ± 0.013°
γ	90°
Cell volume	1228.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0481
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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
287889 (current)	2023-11-30	cif/ Corrected the '_chemical_name_common' data name in entries 3500079, 4313665, 7056232, 7702839.	7056232.cif
196935	2017-05-24	cif/ Adding structures of 7056232 via cif-deposit CGI script.	7056232.cif