Information card for entry 1565218

Structure parameters

• Formula: C17 H16 I2 Mo N2 O6 S
• Calculated formula: C17 H16 I2 Mo N2 O6 S
• SMILES: c12c(cc(cc1C=[N]1N=C(c3cc(ccc3)OC)O[Mo]1(O2)([O]=S(C)C)(=O)=O)I)I
• Title of publication: Supramolecular frameworks formed via hydrogen bonding and non-covalent interactions and interaction energy calculations of solvent coordinated cis-dioxomolybdenum(VI) complexes derived from ONO donor aroylhydrazone: Cytotoxicity studies
• Authors of publication: Kuriakose, Daly; Prathapachandra Kurup, M.R.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 505
• Pages of publication: 119472
• a: 7.916 ± 0.0005 Å
• b: 12.1801 ± 0.0006 Å
• c: 22.9231 ± 0.0014 Å
• α: 90°
• β: 97.752 ± 0.003°
• γ: 90°
• Cell volume: 2190 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No