Crystallography Open Database

Information card for entry 1505103

Preview

Coordinates	1505103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H10 N8 O6 S2 Zn
Calculated formula	C2 H10 N8 O6 S2 Zn
SMILES	C1(=[S][Zn]2([NH2]N1)[NH2]NC(=[S]2)N)N.N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(II) dinitrate complex.
Authors of publication	Novaković, Sladjana B; Bogdanović, Goran A; Fraisse, Bernard; Ghermani, Nour Eddine; Bouhmaida, Nouzha; Spasojević-de Biré, Anne
Journal of publication	The journal of physical chemistry. A
Year of publication	2007
Journal volume	111
Journal issue	51
Pages of publication	13492 - 13505
a	10.9541 ± 0.0003 Å
b	7.5673 ± 0.0002 Å
c	14.1753 ± 0.0003 Å
α	90°
β	101.63 ± 0.002°
γ	90°
Cell volume	1150.91 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0189
Residual factor for significantly intense reflections	0.0189
Weighted residual factors for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.044
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1505103.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505103.cif
45343	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505103 via cif-deposit CGI script.	1505103.cif