Information card for entry 4345428

Structure parameters

• Common name: 9b MeOH
• Formula: C15 H14 Cl2 N O5 V
• Calculated formula: C15 H14 Cl2 N O5 V
• SMILES: [V]12(Oc3c([N]2=Cc2c(O1)ccc(Cl)c2)cc(Cl)cc3)(=O)(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: 11.0831 ± 0.0008 Å
• b: 9.1844 ± 0.0006 Å
• c: 17.1171 ± 0.0013 Å
• α: 90°
• β: 104.15 ± 0.0019°
• γ: 90°
• Cell volume: 1689.5 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No