Information card for entry 4076351

Structure parameters

• Formula: C13 H16 B F4 Mo N3 O4
• Calculated formula: C13 H16 B F4 Mo N3 O4
• SMILES: [Mo]12([N]#CC)(C#[O])([N]#CC)(C#[O])([N]#CC)[CH](=[CH]1C(=O)OC)C2.[B](F)(F)(F)[F-]
• 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: 27.3613 ± 0.0011 Å
• b: 13.479 ± 0.0003 Å
• c: 10.7391 ± 0.0008 Å
• α: 90°
• β: 107.741 ± 0.005°
• γ: 90°
• Cell volume: 3772.3 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No