Crystallography Open Database

Information card for entry 2019167

2019166 << 2019167 >> 2019168

Preview

Coordinates	2019167.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,5-Bis[4-methyl-3-(pyridin-3-yl)phenyl]-1,3,4-oxadiazole
Formula	C26 H20 N4 O
Calculated formula	C26 H20 N4 O
SMILES	Cc1ccc(cc1c1cccnc1)c1nnc(o1)c1ccc(c(c1)c1cccnc1)C
Title of publication	2,5-Bis[4-methyl-3-(pyridin-3-yl)phenyl]-1,3,4-oxadiazole and its one-dimensional polymeric complex with ZnCl~2~
Authors of publication	Hou, Shan; Liu, Qi-Kui; Li, Yan-An; Ma, Jian-Ping; Dong, Yu-Bin
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	1108 - 1111
a	12.786 ± 0.003 Å
b	7.872 ± 0.0018 Å
c	20.732 ± 0.005 Å
α	90°
β	105.573 ± 0.003°
γ	90°
Cell volume	2010.1 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0531
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	2019167.cif
89546	2013-11-06	cif/ Adding structures of 2019167, 2019168 via cif-deposit CGI script.	2019167.cif