Crystallography Open Database

Information card for entry 8101888

Preview

Coordinates	8101888.cif
External links	PubChem

Structure parameters

Chemical name	2-hydroxyethylammonium [(2-methoxysalicylaldehydato)benzoylhydrazonato-O,N,O']dioxovanadate(V)
Formula	C17 H20 N3 O6 V
Calculated formula	C17 H20 N3 O6 V
SMILES	[V]12(Oc3c(OC)cccc3C=[N]2N=C(O1)c1ccccc1)(=O)=O.OCC[NH3+]
Title of publication	Crystal structure of 2-hydroxyethylammonium [(2-meth-oxysalicylaldehydato) benzoylhydrazonato-O,N,O']-dioxovanadate(V), [C~2~H~8~NO][VO~2~(C~15~H~12~N~2~O~3~)]
Authors of publication	Zhou, Y.-Z.; Hu, D.-D.; Chen, R.-J.; Tu, S.-J.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2005
Journal volume	220
Journal issue	4
Pages of publication	623 - 624
a	7.5577 ± 0.0008 Å
b	15.6315 ± 0.0017 Å
c	30.62 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3617.4 ± 0.7 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8101888.cif
176728	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 8.	8101888.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	8101888.cif
107934	2014-03-24	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101888.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101888.cif
12627	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8101888 via cif-deposit CGI script.	8101888.cif