Crystallography Open Database

Information card for entry 7003219

Preview

Coordinates	7003219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Cl2 N P Pd S
Calculated formula	C21 H22 Cl2 N P Pd S
SMILES	[Pd]1([N](=P(c2ccccc2)(c2ccccc2)c2ccccc2)CC[S]1C)(Cl)Cl
Title of publication	Orthopalladation of iminophosphoranes: synthesis, structure and study of stability
Authors of publication	Bielsa, Raquel; Navarro, Rafael; Soler, Tatiana; Urriolabeitia, Esteban P.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	9
Pages of publication	1203 - 1214
a	7.9372 ± 0.0005 Å
b	16.4538 ± 0.0011 Å
c	16.6017 ± 0.0011 Å
α	90°
β	90.214 ± 0.001°
γ	90°
Cell volume	2168.1 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179736 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/32.	7003219.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003219.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003219.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003219.cif