Crystallography Open Database

Information card for entry 4117460

Preview

Coordinates	4117460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H50 B F24 O P2 Rh
Calculated formula	C76 H50 B F24 O P2 Rh
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	13.8935 ± 0.0004 Å
b	13.9569 ± 0.0004 Å
c	18.8869 ± 0.0005 Å
α	106.288 ± 0.002°
β	99.363 ± 0.002°
γ	92.169 ± 0.002°
Cell volume	3455.04 ± 0.17 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for all reflections	0.1827
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.1827
Goodness-of-fit parameter for all reflections included in the refinement	0.9882
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4117460.cif
74559	2013-03-01	cif/ Adding structures of 4117460 via cif-deposit CGI script.	4117460.cif