Information card for entry 1517096

Structure parameters

• Formula: C12 H12 Mo O5
• Calculated formula: C12 H12 Mo O5
• SMILES: [Mo]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])(C#[O])(C#[O])CC(=O)OCC
• Title of publication: Cyclopentadienyl molybdenum alkyl ester complexes as catalyst precursors for olefin epoxidation
• Authors of publication: Grover, Nidhi; Pöthig, Alexander; Kühn, Fritz E.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 4219
• a: 8.5556 ± 0.0001 Å
• b: 10.4982 ± 0.0002 Å
• c: 14.8086 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1330.08 ± 0.03 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.021
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No