Crystallography Open Database

Information card for entry 4106336

Preview

Coordinates	4106336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H37 B2 F6 K2 N3
Calculated formula	C23 H37 B2 F6 K2 N3
SMILES	[K+].[K+].F[B](F)(F)c1c2nn(nc2c(cc1)[B](F)(F)F)C(CCCCCCCC)CCCCCCCC
Title of publication	High-Performance Electron-Transporting Polymers Derived from a Heteroaryl Bis(trifluoroborate)
Authors of publication	Jin-Kyun Lee; Michael C. Gwinner; Reinhard Berger; Carol Newby; Rudolf Zentel; Richard H. Friend; Henning Sirringhaus; Christopher K. Ober
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9949 - 9951
a	7.0412 ± 0.0004 Å
b	10.3913 ± 0.0007 Å
c	40.539 ± 0.003 Å
α	97.167 ± 0.002°
β	90.431 ± 0.002°
γ	109.311 ± 0.001°
Cell volume	2773.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
187017 (current)	2016-10-07	Fixing some Z values and formulae in K compounds.	4106336.cif
178809	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106336.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106336.cif
53136	2012-04-18	cif/ Adding structures of 4106336 via cif-deposit CGI script.	4106336.cif