Information card for entry 7222987

Structure parameters

• Formula: C17.5 H19 N2 O4.5
• Calculated formula: C17.5 H19 N2 O4.5
• SMILES: N(=C(c1c(O)ccc(OC)c1)\C)\NC(=O)c1c(O)cccc1.CC(=O)C
• Title of publication: A family of mixed-ligand oxidovanadium(V) complexes with aroylhydrazone ligands: a combined experimental and computational study on the electronic effects of para substitutents of hydrazone ligands on the electronic properties, DNA binding and nuclease activities
• Authors of publication: Ghosh, Tapas; Patra, Debashis; Biswas, Nirmalendu; Kumari, Bhavini; Das, Prolay; Sepay, Nayim; Chatterjee, Shamba K.; Drew, Michael G. B.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 12.1814 ± 0.0014 Å
• b: 12.8382 ± 0.0018 Å
• c: 13.3641 ± 0.0015 Å
• α: 112.586 ± 0.012°
• β: 96.537 ± 0.01°
• γ: 117.044 ± 0.013°
• Cell volume: 1609.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1663
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.2107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No