Crystallography Open Database

Information card for entry 7021133

Preview

Coordinates	7021133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H67 Cl2 N2 P Pd
Calculated formula	C51 H67 Cl2 N2 P Pd
SMILES	[Pd](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)c1c(cccc1)c1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Mixed phosphine/N-heterocyclic carbene palladium complexes: synthesis, characterization and catalytic use in aqueous Suzuki-Miyaura reactions.
Authors of publication	Schmid, Thibault E.; Jones, Dale C.; Songis, Olivier; Diebolt, Olivier; Furst, Marc R. L.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	20
Pages of publication	7345 - 7353
a	11.928 ± 0.002 Å
b	13.362 ± 0.003 Å
c	30.789 ± 0.005 Å
α	90°
β	92.804 ± 0.005°
γ	90°
Cell volume	4901.3 ± 1.6 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179916 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/11.	7021133.cif
86040	2013-05-09	cif/ Adding structures of 7021126, 7021127, 7021128, 7021129, 7021130, 7021131, 7021132, 7021133, 7021134 via cif-deposit CGI script.	7021133.cif