Crystallography Open Database

Information card for entry 1542568

Preview

Coordinates	1542568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 N4 S3
Calculated formula	C38 H30 N4 S3
SMILES	c12c(c(c3c(c1c1cccs1)nc1c(c4cc(cc5ccc6cc(cc1c6c45)C(C)(C)C)C(C)(C)C)n3)c1cccs1)nsn2
Title of publication	Switching charge-transfer characteristics from p-type to n-type through molecular “doping” (co-crystallization)
Authors of publication	Zhang, Jing; Gu, Peiyang; Long, Guankui; Ganguly, Rakesh; Li, Yongxin; Aratani, Naoki; Yamada, Hiroko; Zhang, Qichun
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	6
Pages of publication	3851
a	29.6046 ± 0.0008 Å
b	11.8388 ± 0.0004 Å
c	17.1781 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6020.6 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1147
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1985
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
185133 (current)	2016-08-07	cif/ Updating files of 1542568, 1542569 Original log message: Adding full bibliography for 1542568--1542569.cif.	1542568.cif
176989	2016-02-26	cif/ Adding structures of 1542568, 1542569 via cif-deposit CGI script.	1542568.cif