Information card for entry 1519632

Structure parameters

• Formula: C15 H12 Mo O3
• Calculated formula: C15 H12 Mo O3
• SMILES: [Mo]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(Cc1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Aryl-substituted organomolybdenum(ii) complexes as olefin epoxidation catalysts
• Authors of publication: Graser, Lilian; Reich, Robert M.; Cokoja, Mirza; Pöthig, Alexander; Kühn, Fritz E.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 4772
• a: 16.6109 ± 0.0004 Å
• b: 8.7885 ± 0.0002 Å
• c: 17.8015 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2598.75 ± 0.11 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No