Crystallography Open Database

Information card for entry 2243380

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Structure parameters

Chemical name	4,4'-(Propane-1,3-diyl)bis(4<i>H</i>-1,2,4-triazol-1-ium) pentafluoridooxidovanadate(V)
Formula	C7 H12 F5 N6 O V
Calculated formula	C7 H12 F5 N6 O V
SMILES	[V](=O)(F)(F)(F)(F)F.[nH+]1ncn(c1)CCCn1c[nH+]nc1
Title of publication	Crystal structure and Hirshfeld surface analysis of 4,4'-(propane-1,3-diyl)bis(4<i>H</i>-1,2,4-triazol-1-ium) pentafluoridooxidovanadate(V)
Authors of publication	Senchyk, Ganna A.; Lysenko, Andrey B.; Krautscheid, Harald; Domasevitch, Kostiantyn V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	6
Pages of publication	780 - 784
a	6.5915 ± 0.0004 Å
b	12.1969 ± 0.001 Å
c	15.5669 ± 0.001 Å
α	90°
β	97.617 ± 0.008°
γ	90°
Cell volume	1240.47 ± 0.15 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
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	0.0317
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
251391 (current)	2020-05-02	cif/ hkl/ Adding structures of 2243380 via cif-deposit CGI script.	2243380.cif 2243380.hkl