Information card for entry 4068538

Structure parameters

• Formula: C6 H8 Mo O3
• Calculated formula: C6 H8 Mo O3
• SMILES: [Mo]12345(OO1)(=O)(C)[cH]1[cH]5[cH]4[cH]3[cH]21
• Title of publication: Kinetic Studies on the Oxidation of η5-Cyclopentadienyl Methyl Tricarbonyl Molybdenum(II) and the Use of Its Oxidation Products as Olefin Epoxidation Catalysts
• Authors of publication: Al-Ajlouni, Ahmad M.; Veljanovski, Draganco; Capapé, Alejandro; Zhao, Jin; Herdtweck, Eberhardt; Calhorda, Maria José; Kühn, Fritz E.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 2
• Pages of publication: 639
• a: 6.5225 ± 0.0005 Å
• b: 7.9532 ± 0.0005 Å
• c: 13.9632 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 724.34 ± 0.08 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No