Crystallography Open Database

Information card for entry 1516861

Preview

Coordinates	1516861.cif

Structure parameters

Formula	C10 H12 Ca N6 O8
Calculated formula	C10 H12 Ca N6 O8
SMILES	[Ca]1234([n]5c[nH]c(c5C=[O]1)C)([n]1c[nH]c(c1C=[O]3)C)([O]=N(=O)O4)ON(=[O]2)=O
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	7.0216 ± 0.0004 Å
b	7.6611 ± 0.0004 Å
c	14.6518 ± 0.0009 Å
α	82.762 ± 0.003°
β	83.74 ± 0.003°
γ	85.249 ± 0.002°
Cell volume	775.31 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0711
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	0.841
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.	1516861.cif
119556	2014-07-07	cif/ Adding structures of 1516861 via cif-deposit CGI script.	1516861.cif