Crystallography Open Database

Information card for entry 1514374

Preview

Coordinates	1514374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 N2 O4 Pd
Calculated formula	C13 H12 N2 O4 Pd
SMILES	c12ccc3cccc4c3[n]2[Pd](O4)(OC1=O)[O]=CN(C)C
Title of publication	N,O-ligated Pd(ii) complexes for catalytic alcohol oxidation
Authors of publication	Dornan, Laura M.; Clendenning, Gráinne M. A.; Pitak, Mateusz B.; Coles, Simon J.; Muldoon, Mark J.
Journal of publication	Catalysis Science & Technology
Year of publication	2014
Journal volume	4
Journal issue	8
Pages of publication	2526
a	10.919 ± 0.0007 Å
b	23.8725 ± 0.0014 Å
c	4.8372 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1260.88 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514374.cif
121558	2014-08-08	cif/ Updating files of 1514374, 1514375 Original log message: Adding full bibliography for 1514374--1514375.cif.	1514374.cif
110056	2014-04-18	cif/ Adding structures of 1514374, 1514375 via cif-deposit CGI script.	1514374.cif