Information card for entry 7027610

Structure parameters

• Formula: C10 H14 N5 O9 V
• Calculated formula: C10 H14 N5 O9 V
• SMILES: [V]123(OC(=O)c4[n]2ccnc4)(OC(=O)c2[n]3ccnc2)(=O)OO1.O.O.[NH4+]
• Title of publication: Oxidative functionalisation of alkanes: synthesis, molecular structure and catalytic implications of anionic vanadium(V) oxo and peroxo complexes containing bidentate N,O ligands †
• Authors of publication: Süss-Fink, Georg; Stanislas, Sandrine; Shul’pin, Georgiy B.; Nizova, Galina V.; Stoeckli-Evans, Helen; Neels, Antonia; Bobillier, Christiane; Claude, Saturnin
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 18
• Pages of publication: 3169
• a: 12.1752 ± 0.0007 Å
• b: 9.2884 ± 0.0005 Å
• c: 14.3963 ± 0.0009 Å
• α: 90°
• β: 111.386 ± 0.006°
• γ: 90°
• Cell volume: 1515.95 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No