Crystallography Open Database

Information card for entry 4348947

Preview

Coordinates	4348947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H86 N4 O8 Pd
Calculated formula	C50 H86 N4 O8 Pd
SMILES	C([N+](CCCC)(CCCC)CCCC)CCC.O1[Pd]2(N(C(=O)C1=O)c1ccc(cc1)OC)N(C(=O)C(=O)O2)c1ccc(cc1)OC.C([N+](CCCC)(CCCC)CCCC)CCC
Title of publication	Bis(N-substituted oxamate)palladate(ii) complexes as effective catalysts for sustainable Heck carbon‒carbon coupling reactions in n-Bu4NBr as the solvent
Authors of publication	Fortea-Pérez, Francisco Ramón; Rothenpieler, Berit L.; Marino, Nadia; Armentano, Donatella; De Munno, Giovanni; Julve, Miguel; Stiriba, Salah-Eddine
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	11
Pages of publication	1029
a	9.7928 ± 0.0005 Å
b	16.3297 ± 0.0008 Å
c	16.0978 ± 0.0008 Å
α	90°
β	95.392 ± 0.002°
γ	90°
Cell volume	2562.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0453
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	1.21
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
233503 (current)	2019-11-23	cif/ Adding structures of 4348946, 4348947 via cif-deposit CGI script.	4348947.cif