Information card for entry 2240789

Structure parameters

• Chemical name: Aqua[(<i>E</i>)-<i>N</i>'-(5-bromo-2-oxidobenzylidene-κ<i>O</i>)benzohydrazidato-κ^2^<i>O</i>,<i>N</i>']dioxidomolybdenum(VI) dimethylformamide monosolvate
• Formula: C17 H18 Br Mo N3 O6
• Calculated formula: C17 H18 Br Mo N3 O6
• SMILES: c12ccc(cc1C=[N]1N=C(c3ccccc3)O[Mo]1(O2)(=O)(=O)[OH2])Br.CN(C)C=O
• Title of publication: Crystal structure of aqua[(<i>E</i>)-<i>N</i>'-(5-bromo-2-oxidobenzylidene-κ<i>O</i>)benzohydrazidato-κ^2^<i>O</i>,<i>N</i>']dioxidomolybdenum(VI) dimethylformamide monosolvate
• Authors of publication: Sudheer, Radhika; Sithambaresan, M.; Sajitha, N. R.; Manoj, E.; Kurup, M. R. Prathapachandra
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 702 - 705
• a: 10.8581 ± 0.0008 Å
• b: 7.1145 ± 0.0005 Å
• c: 25.998 ± 0.002 Å
• α: 90°
• β: 93.9 ± 0.003°
• γ: 90°
• Cell volume: 2003.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes