Crystallography Open Database

Information card for entry 1570069

Preview

Coordinates	1570069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 F4 N2 O
Calculated formula	C16 H12 F4 N2 O
SMILES	O=C1N(c2ccccc2)[C@H](c2ncccc2)C[C@@]1(F)C(F)(F)F.O=C1N(c2ccccc2)[C@@H](c2ncccc2)C[C@]1(F)C(F)(F)F
Title of publication	Photocatalytic redox-neutral selective single C(sp<sup>3</sup>)-F bond activation of perfluoroalkyl iminosulfides with alkenes and water.
Authors of publication	Wang, Tao; Zong, Yuan-Yuan; Huang, Tao; Jin, Xiao-Ling; Wu, Li-Zhu; Liu, Qiang
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	41
Pages of publication	11566 - 11572
a	15.5988 ± 0.0005 Å
b	8.2297 ± 0.0004 Å
c	12.1249 ± 0.0006 Å
α	90°
β	101.812 ± 0.004°
γ	90°
Cell volume	1523.56 ± 0.12 Å³
Cell temperature	295 ± 7 K
Ambient diffraction temperature	295 ± 7 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	0.1317
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.2044
Weighted residual factors for all reflections included in the refinement	0.2354
Goodness-of-fit parameter for all reflections included in the refinement	1.307
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
287292 (current)	2023-11-06	cif/ Updating files of 1570069 Original log message: Adding full bibliography for 1570069.cif.	1570069.cif
286844	2023-10-08	cif/ Adding structures of 1570069 via cif-deposit CGI script.	1570069.cif