Crystallography Open Database

Information card for entry 4117459

Preview

Coordinates	4117459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 F6 N2 O2 S2
Calculated formula	C26 H22 F6 N2 O2 S2
Title of publication	Aryl Methyl Sulfides as Substrates for Rhodium-Catalyzed Alkyne Carbothiolation: Arene Functionalization with Activating Group Recycling
Authors of publication	Joel F. Hooper; Adrian B. Chaplin; Carlos González-Rodríguez; Amber L. Thompson; Andrew S. Weller; Michael C. Willis
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	2906 - 2909
a	16.0293 ± 0.0001 Å
b	16.672 ± 0.0004 Å
c	23.1824 ± 0.0002 Å
α	90°
β	107.661 ± 0.0004°
γ	90°
Cell volume	5903.28 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0637
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
178945 (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 4/11/74.	4117459.cif
74558	2013-03-01	cif/ Adding structures of 4117459 via cif-deposit CGI script.	4117459.cif