Crystallography Open Database

Information card for entry 4121141

Preview

Coordinates	4121141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H32 Cl O P Pd
Calculated formula	C19 H32 Cl O P Pd
SMILES	[Pd]([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(Cl)C(=O)c1ccccc1
Title of publication	A Palladium-Catalyzed Carbonylation Approach to Acid Chloride Synthesis
Authors of publication	Jeffrey S. Quesnel; Bruce A. Arndtsen
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	16841 - 16844
a	10.7582 ± 0.0006 Å
b	14.8854 ± 0.0009 Å
c	13.1012 ± 0.0008 Å
α	90°
β	98.413 ± 0.001°
γ	90°
Cell volume	2075.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0422
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0657
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179013 (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 4/12/11.	4121141.cif
107316	2014-03-18	cif/ Adding structures of 4121141 via cif-deposit CGI script.	4121141.cif