Crystallography Open Database

Information card for entry 1505162

Preview

Coordinates	1505162.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DT-TDA-DT
Formula	C30 H46 N2 S3
Calculated formula	C30 H46 N2 S3
SMILES	c1(c2c(ccs2)CCCCCCCCCC)nnc(c2c(ccs2)CCCCCCCCCC)s1
Title of publication	Structural and Electronic Effects of 1,3,4-Thiadiazole Units Incorporated into Polythiophene Chains
Authors of publication	Pang, Hao; Skabara, Peter J.; Crouch, David J.; Duffy, Warren; Heeney, Martin; McCulloch, Iain; Coles, Simon J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Macromolecules
Year of publication	2007
Journal volume	40
Journal issue	18
Pages of publication	6585
a	7.6833 ± 0.0002 Å
b	10.8879 ± 0.0012 Å
c	18.395 ± 0.005 Å
α	92.007 ± 0.018°
β	100.266 ± 0.01°
γ	105.411 ± 0.007°
Cell volume	1454.2 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1662
Residual factor for significantly intense reflections	0.0911
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1855
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1505162.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505162.cif
45382	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505159, 1505160, 1505161, 1505162 via cif-deposit CGI script.	1505162.cif