Information card for entry 7242207

Structure parameters

• Chemical name: Tetra-n-butylammonium vanadium(v)bis-hydroxyiminodiacetate
• Formula: C26 H47 N4 O10 V
• Calculated formula: C26 H47 N4 O10 V
• SMILES: [V]123456(OC(=O)C[N]5(O1)CC(=O)O2)OC(=O)C[N]6(O3)CC(=O)O4.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC
• Title of publication: Designing high energy density flow batteries by tuning active-material thermodynamics
• Authors of publication: Pahari, Shyam K.; Gokoglan, Tugba Ceren; Visayas, Benjoe Rey B.; Woehl, Jennifer; Golen, James A.; Howland, Rachael; Mayes, Maricris L.; Agar, Ertan; Cappillino, Patrick J.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 5432 - 5443
• a: 14.6589 ± 0.0011 Å
• b: 9.2683 ± 0.0006 Å
• c: 24.4521 ± 0.0016 Å
• α: 90°
• β: 91.334 ± 0.002°
• γ: 90°
• Cell volume: 3321.2 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1342
• 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