Crystallography Open Database

Information card for entry 4072207

Preview

Coordinates	4072207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 Cl3 N3 Pd
Calculated formula	C42 H54 Cl3 N3 Pd
Title of publication	N-Heterocyclic Carbenes (NHCs) ContainingN-C-Palladacycle Complexes: Synthesis and Reactivity in Aryl Amination Reactions
Authors of publication	Broggi, Julie; Clavier, Hervé; Nolan, Steven P.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	21
Pages of publication	5525
a	10.3012 ± 0.0005 Å
b	20.3145 ± 0.001 Å
c	19.4043 ± 0.0008 Å
α	90°
β	98.103 ± 0.002°
γ	90°
Cell volume	4020.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0439
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
178611 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/22.	4072207.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072207.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072207.cif
44292	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072207 via cif-deposit CGI script.	4072207.cif