Crystallography Open Database

Information card for entry 7008148

Preview

Coordinates	7008148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H35 Cl O P2 Pd
Calculated formula	C36 H35 Cl O P2 Pd
SMILES	c12c3cccc2C[P]([Pd]1([P](C3)(c1ccccc1)c1ccccc1)Cl)(c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	A catalytic and mechanistic investigation of a PCP pincer palladium complex in the Stille reaction.
Authors of publication	Olsson, Daniel; Nilsson, Patrik; El Masnaouy, Mostafa; Wendt, Ola F.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	11
Pages of publication	1924 - 1929
a	15.016 ± 0.002 Å
b	15.016 ± 0.002 Å
c	14.129 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3185.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
179785 (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 7/00/81.	7008148.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008148.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008148.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008148.cif