Information card for entry 7002294

Structure parameters

• Common name: methyl(2-((methylthio)methyl)benzyl)sulfonium hexafluoroniobate(V)
• Chemical name: methyl{2-[(methylthio)methyl]benzyl}sulfonium hexafluoroniobate(V)
• Formula: C10 H15 F6 Nb S2
• Calculated formula: C10 H15 F6 Nb S2
• SMILES: [Nb](F)(F)(F)(F)(F)[F-].S(C)Cc1ccccc1C[SH+]C
• Title of publication: Isolation and structures of sulfonium salts derived from thioethers: [{o-C6H4(CH2SMe)2}H][NbF6] and [{[9]aneS3}H][NbF6]
• Authors of publication: Jura, Marek; Levason, William; Reid, Gillian; Webster, Michael
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 37
• Pages of publication: 7610 - 7612
• a: 8.5866 ± 0.001 Å
• b: 16.986 ± 0.003 Å
• c: 9.8782 ± 0.001 Å
• α: 90°
• β: 91.392 ± 0.01°
• γ: 90°
• Cell volume: 1440.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No