Information card for entry 7223298

Structure parameters

• Formula: C22 H21 Mo N3 O6
• Calculated formula: C22 H21 Mo N3 O6
• SMILES: [Mo]12([OH]C)(Oc3ccccc3c3[n]1c(nn3c1ccccc1)c1ccccc1O2)(=O)=O.OC
• Title of publication: Effect of N-based additive on the optimization of liquid phase oxidation of bicyclic, cyclic and aromatic alcohols catalyzed by dioxidomolybdenum(VI) and oxidoperoxidomolybdenum(VI) complexes
• Authors of publication: Maurya, Mannar R.; Saini, Neeraj; Avecilla, Fernando
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.76 ± 0.0003 Å
• b: 9.9273 ± 0.0004 Å
• c: 14.1328 ± 0.0006 Å
• α: 90.03 ± 0.002°
• β: 100.548 ± 0.002°
• γ: 99.031 ± 0.002°
• Cell volume: 1056.59 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No