Crystallography Open Database

Information card for entry 1516909

Preview

Coordinates	1516909.cif

Structure parameters

Formula	C18 H28 N6 O13 Pd
Calculated formula	C18 H28 N6 O13 Pd
SMILES	C1C[NH2][Pd]2([NH2]1)[n]1cccc(c1)C(=O)OCCOCCOC(=O)c1ccc[n]2c1.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O
Title of publication	Self-assembled mononuclear palladium(II) based molecular loopsOriginal
Authors of publication	Himansu Sekhar Sahoo; Debakanta Tripathy; Sabyasachi Chakrabortty; Satish Bhat; Avinash Kumbhar; Dillip Kumar Chand
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	400
Pages of publication	42 - 50
a	9.8586 ± 0.0002 Å
b	10.2379 ± 0.0002 Å
c	13.2723 ± 0.0003 Å
α	93.338 ± 0.001°
β	99.68 ± 0.001°
γ	102.739 ± 0.001°
Cell volume	1281.67 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0235
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	0.417
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.	1516909.cif
119627	2014-07-08	cif/ Adding structures of 1516909 via cif-deposit CGI script.	1516909.cif