Crystallography Open Database

Information card for entry 4110358

Preview

Coordinates	4110358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H28 Br N2 P Pd
Calculated formula	C18 H28 Br N2 P Pd
SMILES	[P]1([Pd](Br)([n]2ccn(C)c12)c1ccccc1)(C(C)(C)C)C(C)(C)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	9.5657 ± 0.0007 Å
b	16.3449 ± 0.0012 Å
c	12.8255 ± 0.001 Å
α	90°
β	99.824 ± 0.001°
γ	90°
Cell volume	1975.9 ± 0.3 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	6
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	0.0349
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	4110358.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110358.cif
59154	2012-06-04	cif/ Adding structures of 4110358 via cif-deposit CGI script.	4110358.cif