Crystallography Open Database

Information card for entry 4108959

Preview

Coordinates	4108959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H28 N2 Pd
Calculated formula	C12 H28 N2 Pd
Title of publication	Hydrogen Tunneling in Protonolysis of Platinum(II) and Palladium(II) Methyl Complexes: Mechanistic Implications
Authors of publication	John E. Bercaw; George S. Chen; Jay A. Labinger; Bo-Lin Lin
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	17654 - 17655
a	8.7968 ± 0.0004 Å
b	14.4109 ± 0.0006 Å
c	10.9609 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1389.51 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.379
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4108959.cif
178835	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/89.	4108959.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108959.cif
57464	2012-05-18	cif/ Adding structures of 4108959 via cif-deposit CGI script.	4108959.cif