Crystallography Open Database

Information card for entry 7245415

Preview

Coordinates	7245415.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BA-TFBQ
Formula	C24 H12 F4 O2
Calculated formula	C24 H12 F4 O2
SMILES	FC1=C(F)C(=O)C(=C(F)C1=O)F.c12c(c3c(cccc3)cc2)cc2c(c1)cccc2
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	6.67424 ± 0.00004 Å
b	7.45602 ± 0.00005 Å
c	17.58647 ± 0.00011 Å
α	90°
β	91.9097 ± 0.0006°
γ	90°
Cell volume	874.674 ± 0.01 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
297561 (current)	2025-02-01	cif/7 Fixing Z values and formulae	7245415.cif
277564	2022-09-02	cif/ Adding structures of 7245413, 7245414, 7245415, 7245416 via cif-deposit CGI script.	7245415.cif