Crystallography Open Database

Information card for entry 7005120

Preview

Coordinates	7005120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 Cl6 N P2 Pd
Calculated formula	C28 H25 Cl6 N P2 Pd
SMILES	[Pd]1(Cl)(Cl)[P](C(C#N)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Bis(diphenylphosphino)acetonitrile: synthesis, ligand properties and application in catalytic carbon-carbon coupling.
Authors of publication	Braun, Leonie; Liptau, Patrick; Kehr, Gerald; Ugolotti, Juri; Fröhlich, Roland; Erker, Gerhard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	14
Pages of publication	1409 - 1415
a	25.646 ± 0.001 Å
b	13.888 ± 0.001 Å
c	19.939 ± 0.001 Å
α	90°
β	113.07 ± 0.01°
γ	90°
Cell volume	6533.8 ± 0.8 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0916
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.1837
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
179755 (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 7/00/51.	7005120.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005120.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005120.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005120.cif