Information card for entry 4107479

Structure parameters

• Formula: C6 H13 N2 O7 V
• Calculated formula: C6 H13 N2 O7 V
• SMILES: [V]123([N](CC(=O)O1)(CC(=O)O2)CC[OH]3)(=O)=O.[NH4+]
• Title of publication: Elucidating the Protonation Site of Vanadium Peroxide Complexes and the Implications for Biomimetic Catalysis
• Authors of publication: Curtis J. Schneider; James E. Penner-Hahn; Vincent L. Pecoraro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2712 - 2713
• a: 20.34 ± 0.006 Å
• b: 7.644 ± 0.002 Å
• c: 14.309 ± 0.004 Å
• α: 90°
• β: 109.437 ± 0.007°
• γ: 90°
• Cell volume: 2098 ± 1 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.0729
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No