Crystallography Open Database

Information card for entry 7245416

Preview

Coordinates	7245416.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	triphenylene-TFBQ
Formula	C24 H12 F4 O2
Calculated formula	C24 H12 F4 O2
SMILES	FC1=C(F)C(C(F)=C(F)C1=O)=O.c12ccccc2c2c(cccc2)c2c1cccc2
Title of publication	The competitive role of C–H⋯X (X = F, O) and π–π interactions in contributing to the degree of charge transfer in organic cocrystals: a case study of heteroatom-free donors with p-fluoranil (FA)
Authors of publication	Gao, Jiaoyang; Guo, Jinjia; Chen, Yi; Deng, Shunlan; Lu, Qidong; Ren, Yuxin; Wang, Xiaoming; Fan, Haibo; Teng, Feng; He, Xuexia; Jiang, Hui; Hu, Peng
Journal of publication	CrystEngComm
Year of publication	2022
a	6.9263 ± 0.0002 Å
b	14.175 ± 0.0004 Å
c	17.3722 ± 0.0007 Å
α	90°
β	96.986 ± 0.003°
γ	90°
Cell volume	1692.95 ± 0.1 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	4
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	0.0941
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.2312
Weighted residual factors for all reflections included in the refinement	0.2341
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
277564 (current)	2022-09-02	cif/ Adding structures of 7245413, 7245414, 7245415, 7245416 via cif-deposit CGI script.	7245416.cif