Crystallography Open Database

Information card for entry 4110356

Preview

Coordinates	4110356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H57 F3 N4 O3 P2 Pd S
Calculated formula	C30 H57 F3 N4 O3 P2 Pd S
SMILES	[Pd]([P](c1nc(cn1C)C(C)(C)C)(C(C)C)C(C)C)([P](c1nc(cn1C)C(C)(C)C)(C(C)C)C(C)C)(OS(=O)(=O)C(F)(F)F)C
Title of publication	Changes in Coordination of Sterically Demanding Hybrid Imidazolylphosphine Ligands on Pd(0) and Pd(II)
Authors of publication	Douglas B. Grotjahn; Yi Gong; Lev Zakharov; James A. Golen; Arnold L. Rheingold
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	438 - 453
a	9.6134 ± 0.0004 Å
b	16.0484 ± 0.0006 Å
c	25.4098 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3920.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0287
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
178874 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/03.	4110356.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110356.cif
59152	2012-06-04	cif/ Adding structures of 4110356 via cif-deposit CGI script.	4110356.cif