Crystallography Open Database

Information card for entry 1516860

Preview

Coordinates	1516860.cif

Structure parameters

Formula	C12 H14 Ca N4 O8
Calculated formula	C12 H14 Ca N4 O8
SMILES	[Ca]1234(ON(=[O]1)=O)(ON(=[O]2)=O)(OCc1[n]3cccc1)OCc1[n]4cccc1
Title of publication	Synthesis, crystal structure and NMR investigation of novel Ca(II) complexes with heterocyclic alcohol, aldehyde and carboxylate ligands. Evaluation of Ca(II) and Cd(II) analogues for anticancer activity
Authors of publication	Barbara Barszcz; Joanna Masternak; Maciej Hodorowicz; Ewa Matczak-Jon; Agnieszka Jablonska-Wawrzycka; Katarzyna Stadnicka; Malgorzata Zienkiewicz; Karolina Krolewska; Julia Kazmierczak-Baranska
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	399
Pages of publication	85 - 94
a	13.282 ± 0.0003 Å
b	8.414 ± 0.0002 Å
c	16.325 ± 0.0004 Å
α	90°
β	111.439 ± 0.002°
γ	90°
Cell volume	1698.16 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	0.794
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.	1516860.cif
119555	2014-07-07	cif/ Adding structures of 1516860 via cif-deposit CGI script.	1516860.cif