Crystallography Open Database

Information card for entry 4110363

Preview

Coordinates	4110363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H45 F3 N3 O3 P Pd S
Calculated formula	C26 H45 F3 N3 O3 P Pd S
SMILES	[Pd]1([P](c2[n]1c(cn2C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)([NH2]C(C)C)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
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	10.7472 ± 0.0006 Å
b	11.4851 ± 0.0006 Å
c	14.9802 ± 0.0008 Å
α	79.388 ± 0.001°
β	83.399 ± 0.001°
γ	62.825 ± 0.001°
Cell volume	1615.8 ± 0.15 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4110363.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110363.cif
59159	2012-06-04	cif/ Adding structures of 4110363 via cif-deposit CGI script.	4110363.cif