Crystallography Open Database

Information card for entry 4121192

Preview

Coordinates	4121192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Cr F N O3 Pd
Calculated formula	C22 H20 Cr F N O3 Pd
SMILES	[Pd]123([Cr]45678([c]9%10[cH]4[cH]5[cH]6[cH]7[c]89C2C(=C%10)C)(C3=O)(C#[O])C#[O])[N](Cc2c1cc(F)cc2)(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	9.144 ± 0.001 Å
b	20.219 ± 0.001 Å
c	12.4097 ± 0.0009 Å
α	90°
β	119.654 ± 0.005°
γ	90°
Cell volume	1993.8 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0301
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71069 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.	4121192.cif
107371	2014-03-18	cif/ Adding structures of 4121192 via cif-deposit CGI script.	4121192.cif