Information card for entry 4076348

Structure parameters

• Formula: C16 H16 Mo O8
• Calculated formula: C16 H16 Mo O8
• SMILES: [Mo]123456(C#[O])(C#[O])([c]7(C(=O)OC)[cH]2[cH]1[cH]4[c]37C(=O)OC)[CH](C(=O)OC)=[CH]5C6
• Title of publication: Effect of the Substitution on the Protonation of Allyl Cyclopentadienyl Molybdenum(II) Compounds
• Authors of publication: Honzíček, Jan; Kratochvíl, Pavel; Vinklárek, Jaromír; Eisner, Aleš; Padělková, Zdeňka
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2193
• a: 33.987 ± 0.0012 Å
• b: 7.267 ± 0.0006 Å
• c: 13.8271 ± 0.0012 Å
• α: 90°
• β: 94.584 ± 0.005°
• γ: 90°
• Cell volume: 3404.1 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No