Crystallography Open Database

Information card for entry 4513753

Preview

Coordinates	4513753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H4 F5 N S
Calculated formula	C13 H4 F5 N S
SMILES	s1c2c(nc1)c(ccc2)c1c(F)c(F)c(F)c(F)c1F
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	14.407 ± 0.0011 Å
b	7.3079 ± 0.0005 Å
c	11.1275 ± 0.0009 Å
α	90°
β	109.808 ± 0.009°
γ	90°
Cell volume	1102.24 ± 0.16 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 K
Number of distinct elements	5
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	0.0337
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	4513753.cif
171792	2016-01-01	cif/ Adding structures of 4513753 via cif-deposit CGI script.	4513753.cif