Crystallography Open Database

Information card for entry 1519261

1519260 << 1519261 >> 1519262

Preview

Coordinates	1519261.cif

Structure parameters

Formula	C12 H18 Cl2 N6 O6 Pd
Calculated formula	C12 H18 Cl2 N6 O6 Pd
SMILES	[Pd](Cl)(Cl)([n]1c(n(c(N(=O)=O)c1)CCO)C)[n]1c(n(c(N(=O)=O)c1)CCO)C
Title of publication	trans-Dichloro-bis(1-(2'-hydroxyethyl)-2-methyl-5-nitroimidazole-N3)- palladium(ii)
Authors of publication	Maurya, M. R.; Naqvi, F.; Mata-Cardenas, B. D.; Cruz-Vega, D. E.; Garza, M. T. G.; Mayer, Thomas A.; Hursthouse, Michael B.; Coles, Simon J.; Bharti, N.; Azam, A.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	99
a	7.1328 ± 0.0014 Å
b	20.699 ± 0.004 Å
c	7.1455 ± 0.0014 Å
α	90°
β	116.17 ± 0.03°
γ	90°
Cell volume	946.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0298
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0572
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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.	1519261.cif
135603	2015-05-06	cif/ Adding structures of 1519261 via cif-deposit CGI script.	1519261.cif