Crystallography Open Database

Information card for entry 4068531

Preview

Coordinates	4068531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H44 Cl N O6 P2 Pd
Calculated formula	C43 H44 Cl N O6 P2 Pd
SMILES	[Pd]12(c3ccc4ccccc4c3[C@@H](C)[N]1(C)C)[P](c1ccccc1)(c1ccccc1)[C@@H](CC(=O)OC)C[P]2(c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
Title of publication	Asymmetric Synthesis of Functionalized 1,2-Diphosphine via the Chemoselective Hydrophosphination of Coordinated Allylic Phosphines
Authors of publication	Yuan, Mingjun; Pullarkat, Sumod A.; Ma, Mengtao; Zhang, Yi; Huang, Yinhua; Li, Yongxin; Goel, Akash; Leung, Pak-Hing
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	3
Pages of publication	780
a	8.619 ± 0.0002 Å
b	21.2446 ± 0.0005 Å
c	21.6007 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3955.24 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178575 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/85.	4068531.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068531.cif
39834	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068531 via cif-deposit CGI script.	4068531.cif