Crystallography Open Database

Information card for entry 1518359

Preview

Coordinates	1518359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H50 Cl4 N6 Pd
Calculated formula	C28 H50 Cl4 N6 Pd
SMILES	[Pd](Cl)(=C1N(C=CN1C(C)C)C(C)C)(=C1N(C=CN1C(C)C)C(C)C)=C1N(C=CN1C(C)C)C(C)C.ClCCl.[Cl-]
Title of publication	Bite-angle bending as a key for understanding group-10 metal reactivity of d10-[M(NHC)2] complexes with sterically modest NHC ligands
Authors of publication	Hering, Florian; Nitsch, Jörn; Paul, Ursula; Steffen, Andreas; Bickelhaupt, F. Matthias; Radius, Udo
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	2
Pages of publication	1426
a	9.5437 ± 0.0006 Å
b	12.6519 ± 0.0008 Å
c	14.7569 ± 0.001 Å
α	81.229 ± 0.002°
β	83.044 ± 0.002°
γ	81.137 ± 0.002°
Cell volume	1731.26 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0777
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518359.cif
133089	2015-03-06	cif/ Updating files of 1518358, 1518359 Original log message: Adding full bibliography for 1518358--1518359.cif.	1518359.cif
128102	2014-12-04	cif/ Adding structures of 1518358, 1518359 via cif-deposit CGI script.	1518359.cif