Crystallography Open Database

Information card for entry 1502756

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Structure parameters

Formula	C22 H14 N4 O2
Calculated formula	C22 H14 N4 O2
SMILES	o1c(nnc1c1ccccc1)c1cccc(c1)c1oc(nn1)c1ccccc1
Title of publication	Excited state luminescence of multi-(5-phenyl-1,3,4-oxadiazo-2-yl)benzenes in an electron-donating matrix: exciplex or electroplex?
Authors of publication	Yang, Chih-Chiang; Hsu, Chia-Jung; Chou, Pi-Tai; Cheng, Hsu Chun; Su, Yuhlong Oliver; Leung, Man-kit
Journal of publication	The journal of physical chemistry. B
Year of publication	2010
Journal volume	114
Journal issue	2
Pages of publication	756 - 768
a	5.404 ± 0.0001 Å
b	16.068 ± 0.0003 Å
c	20.4562 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1776.24 ± 0.06 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1502756.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502756.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502756.cif
36703	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502756 via cif-deposit CGI script.	1502756.cif