Crystallography Open Database

Information card for entry 4118346

Preview

Coordinates	4118346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 F6 N2 Pd
Calculated formula	C20 H24 F6 N2 Pd
SMILES	[Pd]1([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)(C(F)(F)F)C(F)(F)F
Title of publication	Connecting Binuclear Pd(III) and Mononuclear Pd(IV) Chemistry by Pd-Pd Bond Cleavage
Authors of publication	David C. Powers; Eunsung Lee; Alireza Ariafard; Melanie S. Sanford; Brian F. Yates; Allan J. Canty; Tobias Ritter
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	12002 - 12009
a	8.2349 ± 0.0007 Å
b	13.3008 ± 0.0012 Å
c	18.9296 ± 0.0017 Å
α	90°
β	102.237 ± 0.001°
γ	90°
Cell volume	2026.3 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
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	0.0178
Residual factor for significantly intense reflections	0.0162
Weighted residual factors for significantly intense reflections	0.0393
Weighted residual factors for all reflections included in the refinement	0.0401
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
178954 (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 4/11/83.	4118346.cif
75871	2013-03-13	cif/ Adding structures of 4118346 via cif-deposit CGI script.	4118346.cif