Information card for entry 4329315

Structure parameters

• Formula: C10 H30 N2 Na2 O18 V2
• Calculated formula: C10 H30 N2 Na2 O18 V2
• SMILES: [V]12(OC(=O)C[N+](C)(C)C)(OO1)(OO2)=O.[Na+].O.O
• Title of publication: pH-Specific Structural Speciation of the Ternary V(V)-Peroxido-Betaine System: A Chemical Reactivity-Structure Correlation
• Authors of publication: C. Gabriel; E. Kioseoglou; J. Venetis; V. Psycharis; C. P. Raptopoulou; A. Terzis; G. Voyiatzis; M. Bertmer; C. Mateescu; A. Salifoglou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6056 - 6069
• a: 10.8295 ± 0.0002 Å
• b: 10.8893 ± 0.0002 Å
• c: 11.5148 ± 0.0002 Å
• α: 111.912 ± 0.001°
• β: 108.499 ± 0.001°
• γ: 94.355 ± 0.001°
• Cell volume: 1165.19 ± 0.04 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No