Information card for entry 7224016

Structure parameters

• Formula: C21 H22 Mo N4 O5 S
• Calculated formula: C21 H22 Mo N4 O5 S
• SMILES: [Mo]12(=O)(=O)([N](N=C(O1)c1ccccc1)=C(c1c(n(nc1C)c1ccccc1)O2)C)[O]=S(C)C
• 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: 26.895 ± 0.004 Å
• b: 8.4616 ± 0.001 Å
• c: 21.724 ± 0.003 Å
• α: 90°
• β: 110.874 ± 0.008°
• γ: 90°
• Cell volume: 4619.4 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1808
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No