Crystallography Open Database

Information card for entry 4330289

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Structure parameters

Common name	pentaaquaoxovanadium(IV) triflate
Chemical name	pentaaquaoxovanadium(IV) trifluoromethanesulfonate
Formula	C2 H10 F6 O12 S2 V
Calculated formula	C2 H10 F6 O12 S2 V
SMILES	C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F.[V](=O)([OH2])([OH2])([OH2])([OH2])[OH2]
Title of publication	A Coordination Chemistry Study of Hydrated and Solvated Cationic Vanadium Ions in Oxidation States +III, +IV, and +V in Solution and Solid State
Authors of publication	Joanna Krakowiak; Daniel Lundberg; Ingmar Persson
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	9598 - 9609
a	9.7598 ± 0.0011 Å
b	7.865 ± 0.0009 Å
c	10.2154 ± 0.0011 Å
α	90°
β	102.555 ± 0.002°
γ	90°
Cell volume	765.39 ± 0.15 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation probe	x-ray
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4330289.cif
179405	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/02.	4330289.cif
79542	2013-04-05	cif/ Adding structures of 4330289 via cif-deposit CGI script.	4330289.cif