Crystallography Open Database

Information card for entry 1504391

Preview

Coordinates	1504391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30
Calculated formula	C36 H30
SMILES	c1(cc(/C=C/c2ccc(cc2)C)c(cc1/C=C/c1ccc(cc1)C)c1ccccc1)c1ccccc1
Title of publication	Controlling Supramolecular Microstructure to Realize Highly Efficient Nondoped Deep Blue Organic Light-Emitting Devices: The Role of Diphenyl Substituents in Distyrylbenzene Derivatives
Authors of publication	Xie, Zengqi; Xie, Weijie; Li, Feng; Liu, Linlin; Wang, Huan; Ma, Yuguang
Journal of publication	Journal of Physical Chemistry C
Year of publication	2008
Journal volume	112
Journal issue	24
Pages of publication	9066
a	10.608 ± 0.002 Å
b	32.541 ± 0.007 Å
c	7.6837 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2652.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.1482
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
176729 (current)	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.	1504391.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504391.cif
42008	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504391 via cif-deposit CGI script.	1504391.cif