Information card for entry 2243380

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 ų
• 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 Fobs: Yes