Information card for entry 4076347

Structure parameters

• Formula: C20 H28 Mo N2 O4
• Calculated formula: C20 H28 Mo N2 O4
• SMILES: [Mo]123456(C#[O])([c]7([cH]1[cH]4[cH]2[c]37C(=O)NC(C)(C)C)C(=O)NC(C)(C)C)(C#[O])[CH](=[CH2]5)C6
• 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: 10.127 ± 0.0004 Å
• b: 10.762 ± 0.0004 Å
• c: 10.8101 ± 0.0005 Å
• α: 66.654 ± 0.004°
• β: 77.431 ± 0.004°
• γ: 84.127 ± 0.004°
• Cell volume: 1055.61 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0536
• 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