Crystallography Open Database

Information card for entry 1540422

Preview

Coordinates	1540422.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-bromo-4-chloro-5-dodecyl-5H-thieno[2,3-f]indole-6,7-dione
Formula	C22 H27 Br Cl N O2 S
Calculated formula	C22 H27 Br Cl N O2 S
Title of publication	Thiophene-fused isoindigo based conjugated polymers for ambipolar organic field-effect transistors
Authors of publication	Zhao, Na; Ai, Na; Cai, Mian; Wang, Xiao; Pei, Jian; Wan, Xiaobo
Journal of publication	Polym. Chem.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	235
a	15.2293 ± 0.0008 Å
b	17.6141 ± 0.0009 Å
c	19.9261 ± 0.001 Å
α	110.314 ± 0.001°
β	90.518 ± 0.001°
γ	114.615 ± 0.001°
Cell volume	4482.6 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540422.cif
176209	2016-02-05	cif/ Updating files of 1540421, 1540422 Original log message: Adding full bibliography for 1540421--1540422.cif.	1540422.cif
169735	2015-10-24	cif/ Adding structures of 1540421, 1540422 via cif-deposit CGI script.	1540422.cif