Crystallography Open Database

Information card for entry 4000999

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Structure parameters

Formula	C44 H30
Calculated formula	C44 H30
SMILES	c1(ccc(cc1)C1(c2ccccc2c2ccccc12)c1ccccc1)C1(c2ccccc2c2ccccc12)c1ccccc1
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	10.9878 ± 0.0006 Å
b	11.279 ± 0.0008 Å
c	12.8651 ± 0.0009 Å
α	111.898 ± 0.003°
β	90.934 ± 0.003°
γ	97.886 ± 0.002°
Cell volume	1461.41 ± 0.17 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4000999.cif
178377	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.	4000999.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000999.cif
38870	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4000999 via cif-deposit CGI script.	4000999.cif