Crystallography Open Database

Information card for entry 4513910

Preview

Coordinates	4513910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12 Cl2 O2 Pd S2
Calculated formula	C4 H12 Cl2 O2 Pd S2
SMILES	[S](C)(C)(=O)[Pd](Cl)([S](C)(C)=O)Cl
Title of publication	Palladium-Catalyzed Allylic Amidation with N-Heterocycles via sp3C‒H Oxidation
Authors of publication	Vemula, Sandeep R.; Kumar, Dinesh; Cook, Gregory R.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	8
Pages of publication	5295
a	6.266 ± 0.0004 Å
b	9.3515 ± 0.0005 Å
c	9.3563 ± 0.0005 Å
α	90°
β	108.635 ± 0.002°
γ	90°
Cell volume	519.5 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186951 (current)	2016-10-05	cif/ Updating files of 4513910, 4513911 Original log message: Adding full bibliography for 4513910--4513911.cif.	4513910.cif
184502	2016-07-19	cif/ Adding structures of 4513910 via cif-deposit CGI script.	4513910.cif