Crystallography Open Database

Information card for entry 4118235

Preview

Coordinates	4118235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H54 N O3 P Pd
Calculated formula	C38 H54 N O3 P Pd
SMILES	N(=C=O)[Pd]1([P](C(C)(C)C)(C(C)(C)C)c2c(OC)ccc(OC)c2[C]21=C(C=C(C=C2C(C)C)C(C)C)C(C)C)c1ccccc1
Title of publication	Palladium-Catalyzed Cross-Coupling of Aryl Chlorides and Triflates with Sodium Cyanate: A Practical Synthesis of Unsymmetrical Ureas
Authors of publication	Ekaterina V. Vinogradova; Brett P. Fors; Stephen L. Buchwald
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11132 - 11135
a	11.9269 ± 0.0006 Å
b	18.0042 ± 0.001 Å
c	17.4685 ± 0.0009 Å
α	90°
β	107.486 ± 0.001°
γ	90°
Cell volume	3577.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0293
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
178953 (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 4/11/82.	4118235.cif
75758	2013-03-13	cif/ Adding structures of 4118235 via cif-deposit CGI script.	4118235.cif