Information card for entry 7224019

Structure parameters

• Formula: C20 H20 Mo N4 O6
• Calculated formula: C20 H20 Mo N4 O6
• SMILES: [Mo]123(=O)(OO1)([N](N=C(O2)c1ccccc1)=C(c1c(O3)n(nc1C)c1ccccc1)C)[OH]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: 7.6247 ± 0.0004 Å
• b: 17.1429 ± 0.0009 Å
• c: 15.4107 ± 0.001 Å
• α: 90°
• β: 94.512 ± 0.003°
• γ: 90°
• Cell volume: 2008.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No