Crystallography Open Database

Information card for entry 4121190

Preview

Coordinates	4121190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 Cr N O3 Pd
Calculated formula	C22 H21 Cr N O3 Pd
SMILES	[c]123[cH]4[cH]5[cH]6[cH]7[c]81C(C(=C2)C)[Pd]12(C(=O)[Cr]3456782(C#[O])C#[O])c2ccccc2C[N]1(C)C
Title of publication	Hemichelation, a Way To Stabilize Electron-Unsaturated Complexes: The Case of T-Shaped Pd and Pt Metallacycles.
Authors of publication	Christophe Werlé; Corinne Bailly; Lydia Karmazin-Brelot; Xavier-Frédéric Le Goff; Louis Ricard; Jean-Pierre Djukic
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17839 - 17852
a	9.2219 ± 0.0004 Å
b	20.3172 ± 0.0007 Å
c	12.3696 ± 0.0004 Å
α	90°
β	120.462 ± 0.002°
γ	90°
Cell volume	1997.7 ± 0.13 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	0.0332
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.0526
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179013 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121190.cif
107369	2014-03-18	cif/ Adding structures of 4121190 via cif-deposit CGI script.	4121190.cif