Information card for entry 4343304

Structure parameters

• Formula: C48 H112 N3 O17 V3
• Calculated formula: C48 H111 N3 O17 V3
• SMILES: [V]123([O]4[V]56([O]1O5)([O]1[V]5([O]24)(O1)(OO5)=O)(OO6)=O)(OO3)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O
• Title of publication: Unveiling of a Trinuclear Cyclic Peroxidovanadate: A Potential Oxidant in Vanadium-Catalyzed Reactions.
• Authors of publication: Krivosudský, Lukáš; Schwendt, Peter; Gyepes, Róbert
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 6306 - 6311
• a: 16.1241 ± 0.0008 Å
• b: 16.0913 ± 0.0008 Å
• c: 23.8767 ± 0.0013 Å
• α: 90°
• β: 93.145 ± 0.002°
• γ: 90°
• Cell volume: 6185.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1289
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No