Information card for entry 1565977

Structure parameters

• Formula: C52 H117 F2 N3 O32 V12
• Calculated formula: C52 H117 F2 N3 O32 V12
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.[F]12[V]345([O]6[V]7([O](C(C)(C)C)O7)(=O)[O]7[V]81(O3)(=O)O[V]12(O4)(=O)[O]2[V]34([O]5[V]56(=O)[O]4[V]469([F]%10[V]%11(O5)(O[V]57([O]8[V]78([O]1[V]2(=O)([O]34)[O]7[V]%10([O]58)(O6)(=O)O%11)=O)=O)(O9)=O)=O)=O)=O
• 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: 17.199 ± 0.0004 Å
• b: 21.6914 ± 0.0005 Å
• c: 54.059 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20167.8 ± 0.8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1321
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No