Crystallography Open Database

Information card for entry 4500473

Preview

Coordinates	4500473.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2'-((9,9-butyl-9H-fluorene-2,7-diyl)bis(4,1 phenylene))bisbenzo[d]thiazole
Formula	C47 H40 N2 S2
Calculated formula	C47 H40 N2 S2
Title of publication	Polymorphism in Opto-Electronic Materials with a Benzothiazole-fluorene Core: A Consequence of High Conformational Flexibility of π-Conjugated Backbone and Alkyl Side Chains
Authors of publication	Dikundwar, Amol G.; Dutta, Gitish K.; Guru Row, Tayur N.; Patil, Satish
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	1615
a	17.9801 ± 0.0007 Å
b	14.3419 ± 0.0005 Å
c	14.8689 ± 0.0007 Å
α	90°
β	109.381 ± 0.005°
γ	90°
Cell volume	3617 ± 0.3 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.167
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
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
179535 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/04.	4500473.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500473.cif
34508	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500473 via cif-deposit CGI script.	4500473.cif