Crystallography Open Database

Information card for entry 7233580

Preview

Coordinates	7233580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 Br2 N3 S2
Calculated formula	C12 H13 Br2 N3 S2
SMILES	Brc1sc2c3sc(Br)nc3n(c2n1)CCCCCC
Title of publication	Pyrrole[3,2-d:4,5-d']bisthiazole-bridged bis(naphthalene diimide)s as electron-transport materials
Authors of publication	Yulia A. Getmanenko; Sanjeev Singh; Bhupinder Sandhu; Cheng-Yin Wang; Tatiana Timofeeva; Bernard Kippelen; Seth R. Marder
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	124 - 131
a	8.3182 ± 0.0006 Å
b	19.0237 ± 0.0012 Å
c	10.5572 ± 0.0007 Å
α	90°
β	108.03 ± 0.001°
γ	90°
Cell volume	1588.57 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
217868 (current)	2019-08-30	cif/ Adding structures of 7233580 via cif-deposit CGI script.	7233580.cif