Information card for entry 7224020

Structure parameters

• Formula: C20 H23 Mo N5 O7
• Calculated formula: C20 H23 Mo N5 O7
• SMILES: [Mo]123(=O)(OO1)([N](N=C(O2)c1ccc[nH+]c1)=C(c1c(O3)n(nc1C)c1ccccc1)C)[OH]C.OC
• 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: 7.4244 ± 0.0002 Å
• b: 17.9776 ± 0.0006 Å
• c: 16.4764 ± 0.0005 Å
• α: 90°
• β: 93.41 ± 0.002°
• γ: 90°
• Cell volume: 2195.26 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No