Crystallography Open Database

Information card for entry 1508591

Preview

Coordinates	1508591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H38 N2 O2 Si2
Calculated formula	C51 H38 N2 O2 Si2
SMILES	[Si](c1ccc(cc1)c1oc(nn1)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1.OC
Title of publication	1,3,4-Oxadiazole containing silanes as novel hosts for blue phosphorescent organic light emitting diodes
Authors of publication	Leung, Man-kit; Yang, Wan-Hsi; Chuang, Ching-Nan; Lee, Jiun-Haw; Lin, Chi-Feng; Wei, Mao-Kuo; Liu, Yu-Hao
Journal of publication	Organic Letters
Year of publication	2012
Journal volume	14
Journal issue	19
Pages of publication	4986 - 4989
a	42.5612 ± 0.0009 Å
b	11.6354 ± 0.0003 Å
c	18.685 ± 0.0005 Å
α	90°
β	106.238 ± 0.002°
γ	90°
Cell volume	8884 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.2231
Weighted residual factors for all reflections included in the refinement	0.2334
Goodness-of-fit parameter for all reflections included in the refinement	1.222
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
218632 (current)	2019-09-20	cif/1/ Updated bibliographic information in entries 1508589-1508591, 1516102.	1508591.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.	1508591.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508591.cif
72089	2013-01-21	cif/ Adding structures of 1508591 via cif-deposit CGI script.	1508591.cif