Information card for entry 7224017

Structure parameters

• Formula: C19 H18 Mo N4 O5
• Calculated formula: C19 H18 Mo N4 O5
• SMILES: [Mo]12(=O)(=O)([N](N=C(O2)c2ccccc2)=C(c2c(n(nc2C)c2ccccc2)O1)C)[OH2]
• Title of publication: Study of temperature dependent three components dynamic covalent assembly via Hantzsch reaction catalyzed by dioxido- and oxidoperoxidomolybdenum(VI) complexes under solvent free condition
• Authors of publication: Maurya, Mannar R.; Saini, Neeraj; Avecilla, Fernando
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.4209 ± 0.0008 Å
• b: 10.7591 ± 0.001 Å
• c: 19.0075 ± 0.0018 Å
• α: 90°
• β: 93.017 ± 0.005°
• γ: 90°
• Cell volume: 1923.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No