Crystallography Open Database

Information card for entry 4121195

Preview

Coordinates	4121195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 Cr N O3 Pd
Calculated formula	C23 H23 Cr N O3 Pd
SMILES	[c]123[cH]4[cH]5[cH]6[cH]7[c]81C(C(=C2)C)[Pd]1(C(=O)[Cr]345678(C#[O])C#[O])c2ccccc2[C@H](C)[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	9.4903 ± 0.0016 Å
b	13.664 ± 0.002 Å
c	15.769 ± 0.003 Å
α	90°
β	90.209 ± 0.004°
γ	90°
Cell volume	2044.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.2075
Weighted residual factors for all reflections included in the refinement	0.2118
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4121195.cif
107374	2014-03-18	cif/ Adding structures of 4121195 via cif-deposit CGI script.	4121195.cif