Crystallography Open Database

Information card for entry 4110364

Preview

Coordinates	4110364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H66 B F20 N5 P2 Pd
Calculated formula	C60 H66 B F20 N5 P2 Pd
SMILES	[Pd]([P](c1n(cc(n1)C(C)(C)C)C)(C(C)C)C(C)C)([P](c1n(cc(n1)C(C)(C)C)C)(C(C)C)C(C)C)([NH2]Cc1ccccc1)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
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	23.6456 ± 0.0013 Å
b	9.994 ± 0.0005 Å
c	26.493 ± 0.0014 Å
α	90°
β	96.829 ± 0.001°
γ	90°
Cell volume	6216.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4110364.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110364.cif
59160	2012-06-04	cif/ Adding structures of 4110364 via cif-deposit CGI script.	4110364.cif