Crystallography Open Database

Information card for entry 4110362

Preview

Coordinates	4110362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 Cl2 N2 P Pd
Calculated formula	C15 H29 Cl2 N2 P Pd
SMILES	[Pd]1(Cl)(Cl)[P](c2n(c(c[n+]2C)C(C)(C)C)C1)(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	9.9919 ± 0.0006 Å
b	17.517 ± 0.001 Å
c	11.0258 ± 0.0006 Å
α	90°
β	98.532 ± 0.001°
γ	90°
Cell volume	1908.47 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.024
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4110362.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110362.cif
59158	2012-06-04	cif/ Adding structures of 4110362 via cif-deposit CGI script.	4110362.cif