Crystallography Open Database

Information card for entry 4109453

Preview

Coordinates	4109453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 D6 I N O2 P2 Pd
Calculated formula	C30 H38 I N O2 P2 Pd
SMILES	[Pd]1(I)([P]2(c3c([P]41[C@@H](CC[C@H]4C)C)cccc3)[C@@H](CC[C@H]2C)C)c1ccc(N(=O)=O)cc1.c1ccccc1
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	14.0576 ± 0.0015 Å
b	14.3539 ± 0.0015 Å
c	15.6358 ± 0.0016 Å
α	90°
β	92.163 ± 0.002°
γ	90°
Cell volume	3152.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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.	4109453.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109453.cif
58227	2012-05-25	cif/ Adding structures of 4109453 via cif-deposit CGI script.	4109453.cif