Crystallography Open Database

Information card for entry 1504393

Preview

Coordinates	1504393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H34 S2
Calculated formula	C56 H34 S2
SMILES	s1c(ccc1c1sc(cc1)c1c(c(c(c(c1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C#Cc1ccc2ccc3cccc4ccc1c2c34
Title of publication	Unsymmetrical Dendrimers as Highly Efficient Light-Emitting Materials: Synthesis, Photophysics, and Electroluminescence
Authors of publication	Zhang, Hengjun; Xu, Xinjun; Qiu, Wenfeng; Qi, Ting; Gao, Xike; Liu, Ying; Lu, Kun; Du, Chunyan; Yu, Gui; Liu, Yunqi
Journal of publication	Journal of Physical Chemistry C
Year of publication	2008
Journal volume	112
Journal issue	34
Pages of publication	13258
a	11.3233 ± 0.0015 Å
b	12.086 ± 0.0017 Å
c	15.497 ± 0.002 Å
α	79.217 ± 0.006°
β	77.259 ± 0.006°
γ	75.312 ± 0.006°
Cell volume	1981.6 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
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.	1504393.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504393.cif
42009	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504392, 1504393 via cif-deposit CGI script.	1504393.cif