Information card for entry 1565408

Structure parameters

• Common name: TMAVBH
• Chemical name: Tetramethylammonium vanadium(v)-bis-hydroxyiminodiacetate
• Formula: C12 H25 N3 O12 V
• Calculated formula: C12 H25 N3 O12 V
• SMILES: C1(=O)C[N]23CC(=O)O[V]4563(O1)(O2)[N](CC(O4)=O)(CC(O5)=O)O6.C[N+](C)(C)C.[OH2][H][OH2]
• 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: 15.926 ± 0.002 Å
• b: 18.696 ± 0.003 Å
• c: 26.925 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8017 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No