Information card for entry 1565410

Structure parameters

• Chemical name: Trimethylbutylammonium vanadium(iv)-bis-hydroxyiminodiacetate
• Formula: C22 H48 N4 O12 V
• Calculated formula: C22 H48 N4 O12 V
• 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: 13.3481 ± 0.001 Å
• b: 12.7135 ± 0.001 Å
• c: 18.0999 ± 0.0013 Å
• α: 90°
• β: 96.632 ± 0.002°
• γ: 90°
• Cell volume: 3051 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No