Information card for entry 7113073

Structure parameters

• Formula: C6 H8 Mo N4 O5
• Calculated formula: C6 H8 Mo N4 O5
• SMILES: [Mo]12(=O)(OO1)(OO2)([n]1[nH]ccc1)[n]1[nH]ccc1
• 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: 7.5552 ± 0.0003 Å
• b: 12.3729 ± 0.0005 Å
• c: 11.5778 ± 0.0005 Å
• α: 90°
• β: 104.381 ± 0.001°
• γ: 90°
• Cell volume: 1048.38 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0231
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No