Crystallography Open Database

Information card for entry 1543607

Preview

Coordinates	1543607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 Cl2 N2 O4 Pd
Calculated formula	C20 H24 Cl2 N2 O4 Pd
SMILES	[Pd]1([n]2c(c3[n]1cccc3C(=O)OC(C)(C)C)c(ccc2)C(=O)OC(C)(C)C)(Cl)Cl
Title of publication	Pd(II) complexes with 3,3'-substituted bipyridine ligands: Synthesis, crystal structure, DFT calculations and catalytic studies in compressed carbon dioxide
Authors of publication	Ariadna Campos-Carrasco; Marlene Bruce; Mar Reguero; Anna M. Masdeu-Bulto
Journal of publication	Inorganica Chimica Acta
Year of publication	2014
Pages of publication	285 - 295
a	10.3836 ± 0.0005 Å
b	16.5984 ± 0.0007 Å
c	13.0401 ± 0.0007 Å
α	90°
β	104.187 ± 0.002°
γ	90°
Cell volume	2178.93 ± 0.18 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.194
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
211137 (current)	2018-09-24	cif/ Removing DOI prefixes from 127 CIF files using cif_fix_values r6433.	1543607.cif
184224	2016-07-05	cif/ Adding structures of 1543607 via cif-deposit CGI script.	1543607.cif