Crystallography Open Database

Information card for entry 4075096

Preview

Coordinates	4075096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H37 N O P2 Pd S
Calculated formula	C43 H37 N O P2 Pd S
SMILES	[Pd](Sc1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#N.O
Title of publication	A Highly Regioselective Cyanothiolation of Alkynes via Oxidative Addition of Thiocyanates to Tetrakis(triphenylphosphine)palladium(0) Catalyst
Authors of publication	Kamiya, Ikuyo; Kawakami, Jun-ichi; Yano, Shigenobu; Nomoto, Akihiro; Ogawa, Akiya
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	15
Pages of publication	3562
a	18.859 ± 0.002 Å
b	9.659 ± 0.001 Å
c	21.97 ± 0.002 Å
α	90°
β	105.588 ± 0.005°
γ	90°
Cell volume	3854.8 ± 0.7 Å³
Cell temperature	296.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.049
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4075096.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075096.cif
49067	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075096 via cif-deposit CGI script.	4075096.cif