Crystallography Open Database

Information card for entry 4122375

Preview

Coordinates	4122375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 F3 N2 O2
Calculated formula	C26 H19 F3 N2 O2
Title of publication	Cu(II)-Mediated Ortho C-H Alkynylation of (Hetero)Arenes with Terminal Alkynes.
Authors of publication	Shang, Ming; Wang, Hong-Li; Sun, Shang-Zheng; Dai, Hui-Xiong; Yu, Jin-Quan
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	33
Pages of publication	11590 - 11593
a	20.238 ± 0.007 Å
b	7.02 ± 0.002 Å
c	16.081 ± 0.005 Å
α	90°
β	104.318 ± 0.007°
γ	90°
Cell volume	2213.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1412
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1853
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179025 (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 4/12/23.	4122375.cif
123030	2014-09-06	cif/ Updating files of 4122375 Original log message: Adding full bibliography for 4122375.cif.	4122375.cif
122061	2014-08-18	cif/ Adding structures of 4122375 via cif-deposit CGI script.	4122375.cif