Crystallography Open Database

Information card for entry 4001000

Preview

Coordinates	4001000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H38
Calculated formula	C51 H38
SMILES	c1ccc(cc1)C.c1ccc(cc1)C1(c2cccc(c2)C2(c3ccccc3)c3ccccc3c3c2cccc3)c2ccccc2c2c1cccc2
Title of publication	Wide-Energy-Gap Host Materials for Blue Phosphorescent Organic Light-Emitting Diodes
Authors of publication	Ye, Shanghui; Liu, Yunqi; Di, Chong-an; Xi, Hongxia; Wu, Weiping; Wen, Yugen; Lu, Kun; Du, Chunyan; Liu, Ying; Yu, Gui
Journal of publication	Chemistry of Materials
Year of publication	2009
Journal volume	21
Journal issue	7
Pages of publication	1333
a	22.474 ± 0.002 Å
b	10.6415 ± 0.001 Å
c	14.7196 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3520.3 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	2
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001000.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001000.cif
38871	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4001000 via cif-deposit CGI script.	4001000.cif