Crystallography Open Database

Information card for entry 4027849

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Structure parameters

Formula	C32 H56 N2 P2 Pd
Calculated formula	C32 H56 N2 P2 Pd
SMILES	[Pd]([P](c1ccc(N(C)C)cc1)(C(C)(C)C)C(C)(C)C)[P](c1ccc(N(C)C)cc1)(C(C)(C)C)C(C)(C)C
Title of publication	Heck Alkynylation (Copper-Free Sonogashira Coupling) of Aryl and Heteroaryl Chlorides, Using Pd Complexes of t-Bu2(p-NMe2C6H4)P: Understanding the Structure-Activity Relationships and Copper Effects
Authors of publication	Xiaotao Pu; Hongbo Li; Thomas J. Colacot
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	568 - 581
a	8.375 ± 0.004 Å
b	12.038 ± 0.006 Å
c	18.163 ± 0.009 Å
α	101.924 ± 0.01°
β	99.082 ± 0.009°
γ	106.005 ± 0.009°
Cell volume	1676.7 ± 1.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.2024
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027849.cif
178457	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/78.	4027849.cif
93890	2014-01-20	cif/ Adding structures of 4027849 via cif-deposit CGI script.	4027849.cif