Information card for entry 1565409

Structure parameters

• Common name: TEAVBH
• Chemical name: Tetraethylammonium vanadium(v)-bis-hydroxyiminodiacetate
• Formula: C16 H28 N3 O10 V
• Calculated formula: C16 H28 N3 O10 V
• SMILES: [V]123456(OC(=O)C[N]5(O1)CC(=O)O2)OC(=O)C[N]6(O3)CC(=O)O4.[N+](CC)(CC)(CC)CC
• Title of publication: Computational and Experimental Investigation of the Effect of Cation Structure on the Solubility of Anionic Flow Battery Active-Materials
• Authors of publication: Visayas, Benjoe Rey Baguio; Pahari, Shyam K.; Gokoglan, Tugba Ceren; Golen, James A.; Agar, Ertan; Cappillino, Patrick; Mayes, Maricris Lodriguito
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 11.8775 ± 0.0007 Å
• b: 8.1637 ± 0.0005 Å
• c: 12.1364 ± 0.0006 Å
• α: 90°
• β: 114.799 ± 0.002°
• γ: 90°
• Cell volume: 1068.28 ± 0.11 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No