Crystallography Open Database

Information card for entry 7245413

Preview

Coordinates	7245413.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	pyrene-TFBQ
Formula	C11 H5 F2 O
Calculated formula	C11 H5 F2 O
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	7.7825 ± 0.0001 Å
b	6.9335 ± 0.0001 Å
c	14.6928 ± 0.0001 Å
α	90°
β	94.847 ± 0.001°
γ	90°
Cell volume	789.988 ± 0.016 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 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	0.0299
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	7245413.cif