Crystallography Open Database

Information card for entry 7206445

7206444 << 7206445 >> 7206446

Preview

Coordinates	7206445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H27 Cl3 N4 O2 Pd
Calculated formula	C15 H23 Cl3 N4 O2 Pd
SMILES	[Pd]1(Cl)(Cl)[n]2ccccc2c2[n]1ccn2CCCC[N+](C)(C)C.[Cl-].O.O
Title of publication	A palladium chelating complex of ionic water-soluble nitrogen-containing ligand: the efficient precatalyst for Suzuki‒Miyaura reaction in water
Authors of publication	Zhou, Chunshan; Wang, Jinyun; Li, Liuyi; Wang, Ruihu; Hong, Maochun
Journal of publication	Green Chemistry
Year of publication	2011
Journal volume	13
Journal issue	8
Pages of publication	2100
a	9.163 ± 0.003 Å
b	15.148 ± 0.005 Å
c	29.339 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	4072 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
180395 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/64.	7206445.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206445.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206445.cif
27471	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7206445 via cif-deposit CGI script.	7206445.cif