Crystallography Open Database

Information card for entry 8102006

8102005 << 8102006 >> 8102007

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Coordinates	8102006.cif
External links	PubChem

Structure parameters

Chemical name	ethanolammonium dioxo-(N-(2-ethanolato)-2-oxy-3-methoxybenzaldiminato-O,N,O')vanadate(V)
Formula	C12 H19 N2 O6 V
Calculated formula	C12 H19 N2 O6 V
SMILES	[V]12(Oc3c(OC)cccc3C=[N]2CCO1)(=O)=O.[NH3+]CCO
Title of publication	Crystal structure of ethanolammonium dioxo-(N-(2-ethanolato)-2-oxy- 3-methoxybenzaldiminato-O,N,O')-vanadate(V), (NH~3~CH~2~CH~2 ~OH) [VO~2~{(C~6~H~4~(OCH~3~)(O)CHNCCH~2~CH~2~O}]
Authors of publication	Feng, J.-N.; Zhou, Y.-Z.; Zhu, H.-J.; Tu, S.-J.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2006
Journal volume	221
Journal issue	3
Pages of publication	343 - 344
a	8.9863 ± 0.0015 Å
b	13.168 ± 0.002 Å
c	13.243 ± 0.002 Å
α	90°
β	108.677 ± 0.002°
γ	90°
Cell volume	1484.5 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	8102006.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.	8102006.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 {}'	8102006.cif
107950	2014-03-25	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8102006.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102006.cif
12745	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8102006 via cif-deposit CGI script.	8102006.cif