Information card for entry 2213451

Structure parameters

• Chemical name: (Ethanol)(ethanolato){2,6-dinitro-6-[(2- oxidophenyl)iminomethyl]phenolato}oxidovanadium(V)
• Formula: C17 H18 N3 O9 V
• Calculated formula: C17 H18 N3 O9 V
• SMILES: c12ccccc1[N]1=Cc3c(c(cc(c3)N(=O)=O)N(=O)=O)O[V]1(=O)(O2)(OCC)[OH]CC
• Title of publication: {2,6-Dinitro-6-[(2-oxidophenyl)iminomethyl]phenolato}(ethanol)(ethanolato)oxidovanadium(V) at 100 K
• Authors of publication: Hartung, Jens; Ludwig, Arne; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1422 - m1423
• a: 21.109 ± 0.002 Å
• b: 8.271 ± 0.001 Å
• c: 23.249 ± 0.003 Å
• α: 90°
• β: 106.38 ± 0.01°
• γ: 90°
• Cell volume: 3894.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes