Crystallography Open Database

Information card for entry 4119930

4119929 << 4119930 >> 4119931

Preview

Coordinates	4119930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 F3 N2 O2
Calculated formula	C12 H9 F3 N2 O2
SMILES	O=C(Nc1ccc(cc1)C(F)(F)F)c1cnoc1C
Title of publication	Copper-Promoted Sandmeyer Trifluoromethylation Reaction
Authors of publication	Jian-Jun Dai; Chi Fang; Bin Xiao; Jun Yi; Jun Xu; Zhao-Jing Liu; Xi Lu; Lei Liu; Yao Fu
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8436 - 8439
a	10.6015 ± 0.0005 Å
b	8.0107 ± 0.0005 Å
c	14.2626 ± 0.0011 Å
α	90°
β	92.799 ± 0.007°
γ	90°
Cell volume	1209.81 ± 0.13 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 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	0.1075
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178970 (current)	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 4/11/99.	4119930.cif
104577	2014-03-11	cif/ Adding structures of 4119930 via cif-deposit CGI script.	4119930.cif