Information card for entry 1565219

Structure parameters

• Formula: C20 H15 I2 Mo N3 O5
• Calculated formula: C20 H15 I2 Mo N3 O5
• SMILES: c12c(cc(cc1C=[N]1N=C(c3cc(ccc3)OC)O[Mo]1([n]1ccccc1)(O2)(=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: 8.4256 ± 0.001 Å
• b: 11.4374 ± 0.0014 Å
• c: 12.396 ± 0.0016 Å
• α: 109.254 ± 0.006°
• β: 90.143 ± 0.006°
• γ: 95.456 ± 0.005°
• Cell volume: 1121.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No