Crystallography Open Database

Information card for entry 7021131

Preview

Coordinates	7021131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H71 Cl2 N2 O2 P Pd
Calculated formula	C53 H71 Cl2 N2 O2 P Pd
SMILES	[Pd](Cl)(Cl)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[P](C1CCCCC1)(C1CCCCC1)c1c(cccc1)c1c(cccc1OC)OC
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	18.58 ± 0.003 Å
b	14.0874 ± 0.0019 Å
c	19.401 ± 0.003 Å
α	90°
β	90.472 ± 0.003°
γ	90°
Cell volume	5077.9 ± 1.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
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	0.0596
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
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.	7021131.cif
86040	2013-05-09	cif/ Adding structures of 7021126, 7021127, 7021128, 7021129, 7021130, 7021131, 7021132, 7021133, 7021134 via cif-deposit CGI script.	7021131.cif