Crystallography Open Database

Information card for entry 4122108

Preview

Coordinates	4122108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 Cl2 Cu I N
Calculated formula	C8 H6 Cl2 Cu I N
Title of publication	Direct, Catalytic Monofluorination of sp(3) C-H Bonds: A Radical-Based Mechanism with Ionic Selectivity.
Authors of publication	Pitts, Cody Ross; Bloom, Steven; Woltornist, Ryan; Auvenshine, Dillon Jay; Ryzhkov, Lev R.; Siegler, Maxime A.; Lectka, Thomas
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	27
Pages of publication	9780 - 9791
a	8.25345 ± 0.00018 Å
b	7.57776 ± 0.00017 Å
c	17.1862 ± 0.0003 Å
α	90°
β	94.4721 ± 0.0018°
γ	90°
Cell volume	1071.6 ± 0.04 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0186
Residual factor for significantly intense reflections	0.0167
Weighted residual factors for significantly intense reflections	0.0389
Weighted residual factors for all reflections included in the refinement	0.0398
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179023 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/21.	4122108.cif
121262	2014-08-05	cif/ Updating files of 4122108 Original log message: Adding full bibliography for 4122108.cif.	4122108.cif
118249	2014-06-28	cif/ Adding structures of 4122108 via cif-deposit CGI script.	4122108.cif