Information card for entry 7050132

Structure parameters

• Formula: C12 H14 K N2 O10 V
• Calculated formula: C12 H14 K N2 O10 V
• SMILES: [V]123(=O)(OO1)(OC(=O)C(O2)=O)[n]1ccccc1c1[n]3cccc1.[K+].O.O.O
• Title of publication: Racemic vanadium(V) oxo monoperoxo complexes with two achiral bidentate heteroligands. Synthesis, characterization, crystal structure and stereochemistry of K[VO(O2)(ox)(bpy)]·3H2O and Pr4N[VO(O2)(ox)(phen)]
• Authors of publication: Jozef Tatiersky; Peter Schwendt; Jaromír Marek; Michal Sivák
• Journal of publication: New J. Chem.
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 127 - 133
• a: 9.6777 ± 0.0005 Å
• b: 13.8879 ± 0.0006 Å
• c: 12.7353 ± 0.0006 Å
• α: 90°
• β: 97.606 ± 0.005°
• γ: 90°
• Cell volume: 1696.6 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for all reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.0615
• Goodness-of-fit parameter for all reflections: 1.004
• Goodness-of-fit parameter for significantly intense reflections: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No