Information card for entry 7113072

Structure parameters

• Formula: C32 H52 Cl4 Mo4 N12 O16
• Calculated formula: C32 H52 Cl4 Mo4 N12 O16
• SMILES: Cc1[n]([nH]c(C)c1)[Mo]1(=O)([n]2[nH]c(cc2C)C)(=[O][Mo]23(=O)([n]4[nH]c(cc4C)C)(OO2)O[Mo]2(=O)([n]4[nH]c(cc4C)C)(O3)(OO2)[O]=[Mo]2(=O)([n]3[nH]c(cc3C)C)([n]3[nH]c(C)cc3C)OO2)OO1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Olefin epoxidation by hydrogen peroxide catalysed by molybdenum complexes in ionic liquids and structural characterisation of the proposed intermediate dioxoperoxomolybdenum species.
• Authors of publication: Herbert, Matthew; Alvarez, Eleuterio; Cole-Hamilton, David J; Montilla, Francisco; Galindo, Agustín
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 32
• Pages of publication: 5933 - 5935
• a: 14.0998 ± 0.0009 Å
• b: 10.0755 ± 0.0006 Å
• c: 18.6382 ± 0.0012 Å
• α: 90°
• β: 103.831 ± 0.002°
• γ: 90°
• Cell volume: 2571 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0354
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No