Crystallography Open Database

Information card for entry 4118194

Preview

Coordinates	4118194.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PSF-IV-257
Chemical name	hartwig08
Formula	C11 H18 Cu F3 N2 O3 S
Calculated formula	C11 H18 Cu F3 N2 O3 S
Title of publication	Copper-Mediated Fluorination of Aryl Iodides
Authors of publication	Patrick S. Fier; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10795 - 10798
a	9.2021 ± 0.0003 Å
b	10.0062 ± 0.0004 Å
c	17.8241 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1641.21 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.0526
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4118194.cif
178952	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/81.	4118194.cif
75715	2013-03-12	cif/ Adding structures of 4118194 via cif-deposit CGI script.	4118194.cif