Crystallography Open Database

Information card for entry 4027205

Preview

Coordinates	4027205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H35 Cl6 N2 P Pd
Calculated formula	C37 H35 Cl6 N2 P Pd
SMILES	[Pd]1(Cl)(Cl)[P](c2c(C=[N]1N1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1.ClCCl.ClCCl
Title of publication	Phosphino Hydrazones as Suitable Ligands in the Asymmetric Suzuki-Miyaura Cross-Coupling
Authors of publication	Abel Ros; Beatriz Estepa; Antonio Bermejo; Eleuterio Álvarez; Rosario Fernández; José M. Lassaletta
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4740 - 4750
a	11.0806 ± 0.0006 Å
b	16.439 ± 0.0009 Å
c	11.2749 ± 0.0007 Å
α	90°
β	114.756 ± 0.001°
γ	90°
Cell volume	1865.03 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027205.cif
81273	2013-04-14	cif/ Adding structures of 4027205 via cif-deposit CGI script.	4027205.cif