Crystallography Open Database

Information card for entry 1566166

Preview

Coordinates	1566166.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	methoxyphenoxy bromobenzo thiadiazole
Chemical name	4-(4-methoxyphenoxy)-7-bromobenzo[c][1,2,5]thiadiazole
Formula	C13 H9 Br N2 O2 S
Calculated formula	C13 H9 Br N2 O2 S
SMILES	Brc1c2nsnc2c(Oc2ccc(OC)cc2)cc1
Title of publication	Phenoxy-benzothiadiazole dyes: Synthesis, photophysical properties and preliminary application in OLEDs
Authors of publication	Pazini, Alessandra; Maqueira, Luis; Avila, Harold C.; Valente, Felipe M.; Aderne, Rian E.; Back, Davi; Aucélio, Ricardo Q.; Cremona, Marco; Limberger, Jones
Journal of publication	Tetrahedron Letters
Year of publication	2018
Journal volume	59
Journal issue	31
Pages of publication	2994 - 2999
a	4.4218 ± 0.0002 Å
b	28.1414 ± 0.0011 Å
c	10.3354 ± 0.0004 Å
α	90°
β	97.899 ± 0.001°
γ	90°
Cell volume	1273.89 ± 0.09 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
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	0.0487
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
272271 (current)	2022-01-27	cif/ Adding structures of 1566166, 1566167 via cif-deposit CGI script.	1566166.cif