Information card for entry 7019205

Structure parameters

• Formula: C3 H6 Mo N2 O6
• Calculated formula: C3 H6 Mo N2 O6
• SMILES: [n]1([Mo]23(OO2)([OH2])(=O)OO3)ccc[nH]1
• Title of publication: New insights into the mechanism of oxodiperoxomolybdenum catalysed olefin epoxidation and the crystal structures of several oxo-peroxo molybdenum complexes.
• Authors of publication: Herbert, Matthew; Montilla, Francisco; Alvarez, Eleuterio; Galindo, Agustín
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 23
• Pages of publication: 6942 - 6956
• a: 7.3757 ± 0.0015 Å
• b: 6.7764 ± 0.0014 Å
• c: 8.5456 ± 0.0017 Å
• α: 90°
• β: 114.26 ± 0.03°
• γ: 90°
• Cell volume: 389.4 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0147
• Residual factor for significantly intense reflections: 0.0143
• Weighted residual factors for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections included in the refinement: 0.0398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No