Crystallography Open Database

Information card for entry 4111121

Preview

Coordinates	4111121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 Cl2 N P Pd
Calculated formula	C28 H34 Cl2 N P Pd
SMILES	[Pd]1(=C(N(C(C)C)C(C)C)C(c2ccccc2[P]1(c1ccccc1)c1ccccc1)(C)C)(Cl)Cl
Title of publication	Cyclic C-Amino Phosphorus Ylides as a Source of Bidentate Heteroditopic Ligands (Phosphine/Aminocarbene) for Transition Metals
Authors of publication	Joan Vignolle; Bruno Donnadieu; Didier Bourissou; Michèle Soleilhavoup; Guy Bertrand
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14810 - 14811
a	9.6 ± 0.0003 Å
b	18.8209 ± 0.0005 Å
c	33.2053 ± 0.001 Å
α	90°
β	92.565 ± 0.001°
γ	90°
Cell volume	5993.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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
178882 (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 4/11/11.	4111121.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111121.cif
89308	2013-10-20	smi/4 Adding SMILES of phosphane complexes	4111121.cif
60645	2012-06-15	cif/ Adding structures of 4111121 via cif-deposit CGI script.	4111121.cif