Crystallography Open Database

Information card for entry 1516285

Preview

Coordinates	1516285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 Cl2 N4 Zn
Calculated formula	C6 H8 Cl2 N4 Zn
SMILES	[Zn](Cl)(Cl)([n]1c[nH]cc1)[n]1c[nH]cc1
Title of publication	High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes.
Authors of publication	Mroué, Kamal H; Power, William P.
Journal of publication	The journal of physical chemistry. A
Year of publication	2010
Journal volume	114
Journal issue	1
Pages of publication	324 - 335
a	7.9306 ± 0.0003 Å
b	11.7739 ± 0.0004 Å
c	11.4156 ± 0.0004 Å
α	90°
β	105.441 ± 0.001°
γ	90°
Cell volume	1027.45 ± 0.06 Å³
Cell temperature	243 ± 1 K
Ambient diffraction temperature	243 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0228
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0528
Weighted residual factors for all reflections included in the refinement	0.0531
Goodness-of-fit parameter for all reflections included in the refinement	1.968
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.	1516285.cif
114488	2014-05-24	cif/ Adding structures of 1516285 via cif-deposit CGI script.	1516285.cif