Information card for entry 7248002

Structure parameters

• Chemical name: TNSUmeF2
• Formula: C20 H8 Cl2 F5 Mo N O5 S
• Calculated formula: C20 H8 Cl2 F5 Mo N O5 S
• SMILES: [Mo](C#N)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].[S+]1(c2ccc(F)cc2c2c1ccc(F)c2)C(F)(F)F.ClCCl
• Title of publication: CF3-substituted sulfonium cations as efficient chalcogen bond donors towards cyanometalates
• Authors of publication: Streit, Tim-Niclas; Gomila, Rosa M.; Sievers, Robin; Frontera, Antonio; Malischewski, Moritz
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 594 - 598
• a: 18.1737 ± 0.0007 Å
• b: 10.1525 ± 0.0003 Å
• c: 25.8418 ± 0.0007 Å
• α: 90°
• β: 90.06 ± 0.002°
• γ: 90°
• Cell volume: 4768 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No