Information card for entry 1565217

Structure parameters

• Formula: C18 H17 I2 Mo N3 O6
• Calculated formula: C18 H17 I2 Mo N3 O6
• SMILES: c12c(cc(cc1C=[N]1N=C(c3cc(ccc3)OC)O[Mo]1(O2)([O]=CN(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: 11.8615 ± 0.0004 Å
• b: 12.0691 ± 0.0004 Å
• c: 16.1841 ± 0.0007 Å
• α: 90°
• β: 98.043 ± 0.002°
• γ: 90°
• Cell volume: 2294.09 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No