Crystallography Open Database

Information card for entry 4121196

Preview

Coordinates	4121196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 Cr Fe N O3 Pd
Calculated formula	C26 H25 Cr Fe N O3 Pd
SMILES	[c]123[c]45[cH]7[cH]8[cH]9[cH]1[Cr]135789(C#[O])(C(=O)[Pd]31(C4C(=C2)C)[c]12[cH]4[cH]5[cH]6[c]1(C[N]3(C)C)[Fe]13782456[cH]2[cH]1[cH]3[cH]7[cH]82)C#[O]
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	8.9797 ± 0.0005 Å
b	18.9572 ± 0.001 Å
c	16.0973 ± 0.0007 Å
α	90°
β	121.068 ± 0.002°
γ	90°
Cell volume	2347.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0698
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	4121196.cif
107375	2014-03-18	cif/ Adding structures of 4121196 via cif-deposit CGI script.	4121196.cif