Crystallography Open Database

Information card for entry 1556261

Preview

Coordinates	1556261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 F6 N S
Calculated formula	C13 H7 F6 N S
SMILES	S(c1c(F)c(F)nc(F)c1F)C(F)(F)Cc1ccccc1
Title of publication	A novel photoredox-active group for the generation of fluorinated radicals from difluorostyrenes
Authors of publication	Zubkov, Mikhail O.; Kosobokov, Mikhail D.; Levin, Vitalij V.; Kokorekin, Vladimir A.; Korlyukov, Alexander A.; Hu, Jinbo; Dilman, Alexander D.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	3
Pages of publication	737 - 741
a	9.5947 ± 0.0011 Å
b	4.8799 ± 0.0006 Å
c	13.6316 ± 0.0016 Å
α	90°
β	94.414 ± 0.002°
γ	90°
Cell volume	636.35 ± 0.13 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257425 (current)	2020-10-06	cif/ Updating files of 1556261, 1556262 Original log message: Adding full bibliography for 1556261--1556262.cif.	1556261.cif
247649	2020-02-04	cif/ Updating files of 1556261, 1556262 Original log message: Adding full bibliography for 1556261--1556262.cif.	1556261.cif
243763	2019-11-27	cif/ Adding structures of 1556261, 1556262 via cif-deposit CGI script.	1556261.cif