Crystallography Open Database

Information card for entry 4121536

Preview

Coordinates	4121536.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	complex-1c
Formula	C22 H35 Cl P2 Pd
Calculated formula	C22 H35 Cl P2 Pd
SMILES	[Pd]([P](CC)(CC)CC)([P](CC)(CC)CC)(Cl)C#CC#Cc1ccccc1
Title of publication	Air-Stable (Phenylbuta-1,3-diynyl)palladium(II) Complexes: Highly Active Initiators for Living Polymerization of Isocyanides.
Authors of publication	Xue, Ya-Xin; Zhu, Yuan-Yuan; Gao, Long-Mei; He, Xiao-Yue; Liu, Na; Zhang, Wu-Yi; Yin, Jun; Ding, Yunsheng; Zhou, Hongping; Wu, Zong-Quan
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	12
Pages of publication	4706 - 4713
a	8.583 ± 0.007 Å
b	14.626 ± 0.011 Å
c	20.535 ± 0.017 Å
α	90°
β	101.878 ± 0.01°
γ	90°
Cell volume	2523 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0708
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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
179017 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121536.cif
108226	2014-03-29	cif/ Adding structures of 4121534, 4121535, 4121536, 4121537 via cif-deposit CGI script.	4121536.cif