Information card for entry 8000027

Structure parameters

• Formula: C10 H14 O5 V
• Calculated formula: C10 H14 O5 V
• SMILES: [V]12(OC(=CC(=[O]1)C)C)(OC(=CC(=[O]2)C)C)=O
• Title of publication: X-ray Analysis of Bond Elongation in VO(acac)2 at the Excited State
• Authors of publication: Manabu Hoshino; Akiko Sekine; Hidehiro Uekusa; Yuji Ohashi
• Journal of publication: Chemistry Letters
• Year of publication: 2005
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1228
• a: 7.3731 ± 0.0002 Å
• b: 8.1726 ± 0.0002 Å
• c: 11.2215 ± 0.0001 Å
• α: 72.842 ± 0.001°
• β: 72.124 ± 0.001°
• γ: 66.866 ± 0.001°
• Cell volume: 579.92 ± 0.02 ų
• Cell temperature: 141 ± 2 K
• Ambient diffraction temperature: 141 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No