Crystallography Open Database

Information card for entry 4513754

Preview

Coordinates	4513754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H6 F4
Calculated formula	C12 H6 F4
SMILES	Fc1c(c2ccccc2)c(F)c(cc1F)F
Title of publication	Metal-Free Perfluoroarylation by Visible Light Photoredox Catalysis
Authors of publication	Meyer, Andreas U.; Slanina, Tomáš; Yao, Chang-Jiang; König, Burkhard
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	1
Pages of publication	369
a	12.8062 ± 0.0004 Å
b	5.84755 ± 0.00016 Å
c	12.6869 ± 0.0004 Å
α	90°
β	105.223 ± 0.003°
γ	90°
Cell volume	916.72 ± 0.05 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
175761 (current)	2016-02-04	cif/ Updating files of 4513753, 4513754, 4513755, 4513756 Original log message: Adding full bibliography for 4513753--4513756.cif.	4513754.cif
171793	2016-01-01	cif/ Adding structures of 4513754 via cif-deposit CGI script.	4513754.cif