Information card for entry 7246971

Structure parameters

• Formula: C17 H19 B F4 Mo O2 S2
• Calculated formula: C17 H19 B F4 Mo O2 S2
• SMILES: [Mo]12345([S](c6ccccc6)CC[c]61[cH]2[cH]4[cH]5[cH]36)([S](C)C)(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: Stabilization of propene molybdenum and tungsten half–sandwich complexes by intramolecular coordination of a thioether function
• Authors of publication: Hanzl, Lukáš; Vinklárek, Jaromír; Dostál, Libor; Císařová, Ivana; Litecká, Miroslava; Honzíček, Jan
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 29
• Pages of publication: 19746 - 19756
• a: 13.9423 ± 0.0001 Å
• b: 12.2959 ± 0.0001 Å
• c: 23.7796 ± 0.0002 Å
• α: 90°
• β: 105.945 ± 0.001°
• γ: 90°
• Cell volume: 3919.77 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0196
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No