Crystallography Open Database

Information card for entry 4115663

Preview

Coordinates	4115663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H62 Cl2 O P2 Pd
Calculated formula	C43 H62 Cl2 O P2 Pd
Title of publication	Oxidative Addition of the Imidazolium Cation to Zerovalent Ni, Pd, and Pt: A Combined Density Functional and Experimental Study
Authors of publication	David S. McGuinness; Kingsley J. Cavell; Brian F. Yates; Brian W. Skelton; Allan H. White
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	8317 - 8328
a	13.479 ± 0.0007 Å
b	19.785 ± 0.001 Å
c	15.6967 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4186 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.046
Weighted residual factors for all reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.05
Goodness-of-fit parameter for all reflections	1.573
Goodness-of-fit parameter for all reflections included in the refinement	1.599
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4115663.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115663.cif
69377	2012-12-14	cif/ Adding structures of 4115663 via cif-deposit CGI script.	4115663.cif