Information card for entry 1565976

Structure parameters

• Formula: C59 H126 F2 N4 O34 V12
• Calculated formula: C59 H126 F2 N4 O34 V12
• Title of publication: Synthesis and oxidation catalysis of a difluoride-incorporated polyoxovanadate and isolation of active vanadium alkylperoxo species
• Authors of publication: Kikukawa, Yuji; Sakamoto, Yui; Hirasawa, Hikari; Kurimoto, Yushi; Iwai, Hiroya; Hayashi, Yoshihito
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2438 - 2445
• a: 17.7995 ± 0.0004 Å
• b: 23.6442 ± 0.0005 Å
• c: 20.9424 ± 0.0004 Å
• α: 90°
• β: 91.945 ± 0.001°
• γ: 90°
• Cell volume: 8808.6 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No