Crystallography Open Database

Information card for entry 7112764

Preview

Coordinates	7112764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 Br N O3 Pd
Calculated formula	C11 H14 Br N O3 Pd
SMILES	[Pd]12([n]3c(C(=O)C2)cccc3C([O]1C)(OC)C)Br
Title of publication	Quantitative synthesis and full characterization of the first isolated and stable pincer palladium(IV) complexes. Quantitative and regioselective synthesis of the C-X (X = Cl, Br) reductive elimination products.
Authors of publication	Vicente, José; Arcas, Aurelia; Juliá-Hernández, Francisco; Bautista, Delia
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	38
Pages of publication	7253 - 7255
a	9.6687 ± 0.0007 Å
b	9.9942 ± 0.0007 Å
c	13.8064 ± 0.0011 Å
α	90°
β	107.748 ± 0.002°
γ	90°
Cell volume	1270.63 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0204
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0459
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
180241 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27.	7112764.cif
112079	2014-04-29	cif/ Adding structures of 7112764, 7112765, 7112766 via cif-deposit CGI script.	7112764.cif