Information card for entry 2224796

Structure parameters

• Chemical name: Tetrabutylammonium tris(methylsulfanylmethyl)phenylborate
• Formula: C28 H56 B N S3
• Calculated formula: C28 H56 B N S3
• SMILES: [B-](CSC)(CSC)(CSC)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Tetrabutylammonium tris(methylsulfanylmethyl)phenylborate
• Authors of publication: Tillmann, Jan; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o203
• a: 9.8449 ± 0.0008 Å
• b: 15.6802 ± 0.0009 Å
• c: 20.887 ± 0.0017 Å
• α: 90°
• β: 92.215 ± 0.007°
• γ: 90°
• Cell volume: 3221.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes