Information card for entry 7714561

Structure parameters

• Formula: C17 H44 O20 Ti2 V4
• Calculated formula: C17 H44 O20 Ti2 V4
• SMILES: [V]1234(=O)[O]([Ti]567(OC)[O]([Ti]89(OC)([O]1C)[O]([V]1%10(=O)([O]6C)[O]6[V]%11(=O)([O]5C)([O]2C)[O]2[V](=O)([O]8C)([O]3C)([O]1CC(C6)(C2)COC)[O]479%10%11)C)C)C
• Title of publication: Improved solubility of titanium-doped polyoxovanadate charge carriers for symmetric non-aqueous redox flow batteries.
• Authors of publication: Dagar, Mamta; Dissanyake, D. M. M. Mevan; Kesler, Daniel N.; Corr, Molly; McPherson, Joshua D.; Brennessel, William W.; McKone, James R.; Matson, Ellen M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 93 - 104
• a: 18.8039 ± 0.0002 Å
• b: 16.2998 ± 0.0002 Å
• c: 10.4264 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3195.69 ± 0.06 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No