Information card for entry 7015770

Structure parameters

• Formula: C8 H12 Mo N4 O5
• Calculated formula: C8 H12 Mo N4 O5
• SMILES: [Mo]12(=O)(OO1)(OO2)([n]1[nH]c(cc1)C)[n]1[nH]c(cc1)C
• Title of publication: Influence of N-donor bases and the solvent in oxodiperoxomolybdenum catalysed olefin epoxidation with hydrogen peroxide in ionic liquids.
• Authors of publication: Herbert, Matthew; Montilla, Francisco; Galindo, Agustín; Moyano, Raquel; Pastor, Antonio; Alvarez, Eleuterio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 19
• Pages of publication: 5210 - 5219
• a: 11.474 ± 0.0003 Å
• b: 13.3115 ± 0.0004 Å
• c: 8.5537 ± 0.0003 Å
• α: 90°
• β: 104.148 ± 0.002°
• γ: 90°
• Cell volume: 1266.83 ± 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: 0.0219
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No