Crystallography Open Database

Information card for entry 1518358

Preview

Coordinates	1518358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H32 N4 Pd
Calculated formula	C18 H32 N4 Pd
SMILES	[Pd](=C1N(C=CN1C(C)C)C(C)C)=C1N(C=CN1C(C)C)C(C)C
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	9.5147 ± 0.001 Å
b	8.7236 ± 0.0009 Å
c	12.2763 ± 0.0013 Å
α	90°
β	96.21 ± 0.002°
γ	90°
Cell volume	1012.98 ± 0.18 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	4
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	0.0254
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0569
Weighted residual factors for all reflections included in the refinement	0.0598
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	1518358.cif
133089	2015-03-06	cif/ Updating files of 1518358, 1518359 Original log message: Adding full bibliography for 1518358--1518359.cif.	1518358.cif
128102	2014-12-04	cif/ Adding structures of 1518358, 1518359 via cif-deposit CGI script.	1518358.cif