Information card for entry 2018973

Structure parameters

• Chemical name: [(1<i>S</i>,2<i>R</i>,<i>R</i>~N~)-2,4-Di-<i>tert</i>-butyl-6-{[(1-oxido-1-\ phenylpropan-2-yl)(methyl)amino]methyl}phenolato](methanol)-<i>cis</i>-\ dioxidomolybdenum(VI)‒[(1<i>S</i>,2<i>R</i>,<i>S</i>~N~)-2,4-di-<i>tert</i>-\ butyl-6-{[(1-oxido-1-phenylpropan-2-\ yl)(methyl)amino]methyl}phenolato](methanol)-<i>cis</i>-dioxidomolybdenum(VI)
• Formula: C26 H39 Mo N O5
• Calculated formula: C26 H39 Mo N O5
• SMILES: [Mo]12(=O)(=O)(Oc3c(cc(cc3C[N]2([C@@H]([C@@H](O1)c1ccccc1)C)C)C(C)(C)C)C(C)(C)C)[OH]C
• Title of publication: A cocrystal of two Mo^VI^ complexes bearing different diastereomers of the 2,4-di-<i>tert</i>-butyl-6-{[(1-oxido-1-phenylpropan-2-yl)(methyl)amino]methyl}phenolate ligand derived from (+)-ephedrine
• Authors of publication: Sillanpää, Reijo; Hänninen, Mikko M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: 509 - 512
• a: 16.156 ± 0.0004 Å
• b: 8.4129 ± 0.0001 Å
• c: 20.3545 ± 0.0006 Å
• α: 90°
• β: 109.934 ± 0.001°
• γ: 90°
• Cell volume: 2600.8 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes