Information card for entry 7224018

Structure parameters

• Formula: C21 H22 Mo N6 O5
• Calculated formula: C21 H22 Mo N6 O5
• SMILES: [Mo]12(=O)(=O)(Oc3n(nc(c3C(=[N]1N=C(O2)c1cccnc1)C)C)c1ccccc1)[O]=CN(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: 7.7039 ± 0.0012 Å
• b: 9.7133 ± 0.0015 Å
• c: 15.248 ± 0.002 Å
• α: 85.657 ± 0.007°
• β: 83.289 ± 0.007°
• γ: 71.113 ± 0.007°
• Cell volume: 1071.3 ± 0.3 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: 0.0262
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No