Crystallography Open Database

Information card for entry 4109459

Preview

Coordinates	4109459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H76 F3 O5 P3 Pd S
Calculated formula	C49 H76 F3 O5 P3 Pd S
SMILES	[Pd]1([P]2([C@H](C)CC[C@H]2C)c2ccccc2[P]21[C@H](C)CC[C@H]2C)([P@H](C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.O1CCCC1.O1CCCC1
Title of publication	Palladium-Catalyzed Asymmetric Phosphination. Scope, Mechanism, and Origin of Enantioselectivity
Authors of publication	Natalia F. Blank; Jillian R. Moncarz; Tim J. Brunker; Corina Scriban; Brian J. Anderson; Omar Amir; David S. Glueck; Lev N. Zakharov; James A. Golen; Christopher D. Incarvito; Arnold L. Rheingold
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6847 - 6858
a	12.332 ± 0.004 Å
b	17.224 ± 0.005 Å
c	13.244 ± 0.004 Å
α	90°
β	114.109 ± 0.004°
γ	90°
Cell volume	2567.7 ± 1.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109459.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109459.cif
58233	2012-05-25	cif/ Adding structures of 4109459 via cif-deposit CGI script.	4109459.cif