Information card for entry 7020394

Structure parameters

• Formula: C20 H14 N2 O4.5 V
• Calculated formula: C20 H14 N2 O4.5 V
• SMILES: O.O.[V]123(Oc4c(cccc4)C=[N]3c3c([N]2=Cc2c(O1)cccc2)cccc3)=O
• Title of publication: Oxovanadium(iv)-catalysed oxidation of dibenzothiophene and 4,6-dimethyldibenzothiophene.
• Authors of publication: Ogunlaja, Adeniyi S.; Chidawanyika, Wadzanai; Antunes, Edith; Fernandes, Manuel A.; Nyokong, Tebello; Torto, Nelson; Tshentu, Zenixole R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 45
• Pages of publication: 13908 - 13918
• a: 19.8921 ± 0.0005 Å
• b: 6.8805 ± 0.0002 Å
• c: 27.6507 ± 0.0007 Å
• α: 90°
• β: 108.493 ± 0.002°
• γ: 90°
• Cell volume: 3589.06 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No