Information card for entry 7002295

Structure parameters

• Common name: 1,4,7-trithionan-1-ium hexafluoroniobate(V)
• Chemical name: 1,4,7-trithionan-1-ium hexafluoroniobate(V)
• Formula: C6 H13 F6 Nb S3
• Calculated formula: C6 H13 F6 Nb S3
• SMILES: [Nb](F)(F)(F)(F)(F)[F-].[SH+]1CCSCCSCC1
• 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: 12.0262 ± 0.0015 Å
• b: 9.8162 ± 0.001 Å
• c: 11.3884 ± 0.001 Å
• α: 90°
• β: 106.929 ± 0.005°
• γ: 90°
• Cell volume: 1286.2 ± 0.2 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: 0.0287
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No