Crystallography Open Database

Information card for entry 7245745

Preview

Coordinates	7245745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H12 N4 S
Calculated formula	C24 H12 N4 S
SMILES	s1c2c(c3c1cccc3)cccc2.C1(=C(C#N)C#N)C=CC(C=C1)=C(C#N)C#N
Title of publication	Photophysics of charge transfer cocrystals composed of fluorene and its heterocyclic analogues as donors and TCNQ as an acceptor
Authors of publication	Liu, Xiao-Xu; Shi, Pan; Dai, Xia-Lin; Huang, Yong-Liang; Lu, Tongbu; Chen, Jia-Mei
Journal of publication	CrystEngComm
Year of publication	2022
a	6.8406 ± 0.0001 Å
b	8.914 ± 0.0002 Å
c	16.3304 ± 0.0003 Å
α	100.164 ± 0.002°
β	98.574 ± 0.002°
γ	98.373 ± 0.002°
Cell volume	953.96 ± 0.03 Å³
Cell temperature	295.07 ± 0.17 K
Ambient diffraction temperature	295.07 ± 0.17 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.2023
Weighted residual factors for all reflections included in the refinement	0.2094
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278885 (current)	2022-11-01	cif/ Adding structures of 7245743, 7245744, 7245745 via cif-deposit CGI script.	7245745.cif