Crystallography Open Database

Information card for entry 7016807

Preview

Coordinates	7016807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.5 H49 N5 O2 P2 Pd
Calculated formula	C48.5 H49 N5 O2 P2 Pd
Title of publication	Contrasting behaviour of TCNE and TCNQ zwitterionic benzoquinonemonoimine derivatives and coordination of a tricyanoethenyl substituent to Pd(0).
Authors of publication	Kauf, Thomas; Braunstein, Pierre
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	39
Pages of publication	9967 - 9970
a	9.271 ± 0.002 Å
b	18.088 ± 0.006 Å
c	27.541 ± 0.009 Å
α	90°
β	105.64 ± 0.02°
γ	90°
Cell volume	4447 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1226
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1578
Weighted residual factors for all reflections included in the refinement	0.1843
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7016807.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7016807.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7016807.cif
28079	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7016807 via cif-deposit CGI script.	7016807.cif