Crystallography Open Database

Information card for entry 4110365

Preview

Coordinates	4110365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H66 F3 N5 O3 P Pd S
Calculated formula	C36 H66 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
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	13.2846 ± 0.0009 Å
b	13.6817 ± 0.001 Å
c	13.7439 ± 0.0009 Å
α	109.582 ± 0.001°
β	91.524 ± 0.001°
γ	105.118 ± 0.001°
Cell volume	2254.2 ± 0.3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0467
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	4110365.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110365.cif
59161	2012-06-04	cif/ Adding structures of 4110365 via cif-deposit CGI script.	4110365.cif