Crystallography Open Database

Information card for entry 1513064

Preview

Coordinates	1513064.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	potassium violurate methanol solvate
Formula	C10 H12 K N6 O10 S0
Calculated formula	C10 H12 K N6 O10
SMILES	[K+].O=C1NC(=O)NC(=O)C\1=N/O.O=C1NC(=O)NC(=O)/C1=N\[O-].OC.OC
Title of publication	Crystal structures and physical properties of 5-sulfosalicylate and violurate metal-organic crystals experimental vs. theoretical study
Authors of publication	Storp, Jüergen; Stolle, Cornelia; Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Journal of Coordination Chemistry
Year of publication	2012
Journal volume	65
Pages of publication	2055
a	6.444 ± 0.003 Å
b	7.527 ± 0.003 Å
c	17.57 ± 0.008 Å
α	90.391 ± 0.014°
β	99.196 ± 0.014°
γ	97.017 ± 0.014°
Cell volume	834.7 ± 0.6 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0827
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1583
Weighted residual factors for all reflections included in the refinement	0.1713
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1513064.cif
91915	2013-12-19	cif/1/51/30/ Fixing bibliographies for CIFs 1513064-1513067 and 1513069-1513075: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	1513064.cif
91401	2013-12-13	cif/ Adding structures of 1513064 via cif-deposit CGI script.	1513064.cif