Information card for entry 1517098

Structure parameters

• Formula: C20 H24 Mo O5
• Calculated formula: C20 H24 Mo O5
• SMILES: [Mo]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])(C#[O])(C#[O])CC(=O)O[C@H]1[C@]2(CC[C@@H](C1)C2(C)C)C
• 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: 7.417 ± 0.0002 Å
• b: 7.6621 ± 0.0002 Å
• c: 34.3794 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1953.77 ± 0.09 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: 0.0707
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No