Information card for entry 7240163

Structure parameters

• Chemical name: Tris(2,4-pentanedionato-O,O')-vanadium(iii)
• Formula: C15 H21 O6 V
• Calculated formula: C15 H21 O6 V
• SMILES: [V]123(OC(=CC(=[O]1)C)C)(OC(=CC(=[O]2)C)C)OC(=CC(=[O]3)C)C
• Title of publication: Remarkable reversal of ¹³C-NMR assignment in d¹, d² compared to d⁸, d⁹ acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations.
• Authors of publication: Andersen, Anders B. A.; Pyykkönen, Ari; Jensen, Hans Jørgen Aa; McKee, Vickie; Vaara, Juha; Nielsen, Ulla Gro
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 15
• Pages of publication: 8048 - 8059
• a: 7.9785 ± 0.0003 Å
• b: 12.9974 ± 0.0005 Å
• c: 15.954 ± 0.0006 Å
• α: 90°
• β: 90.022 ± 0.004°
• γ: 90°
• Cell volume: 1654.43 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No