Information card for entry 4345424

Structure parameters

• Common name: 2 MeOH
• Formula: C9 H10 N O7 V
• Calculated formula: C9 H10 N O7 V
• SMILES: [V]12(=O)([n]3c(cccc3C(=O)O2)C(=O)O1)(OC)[OH]C
• Title of publication: Synthesis of Mono- and Dinuclear Vanadium Complexes and Their Reactivity toward Dehydroperoxidation of Alkyl Hydroperoxides.
• Authors of publication: Schmidt, Anna-Corina; Hermsen, Marko; Rominger, Frank; Dehn, Richard; Teles, Joaquim Henrique; Schäfer, Ansgar; Trapp, Oliver; Schaub, Thomas
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1319 - 1332
• a: 7.6087 ± 0.001 Å
• b: 8.7312 ± 0.0012 Å
• c: 16.561 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1100.2 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No