Information card for entry 2233975

Structure parameters

• Chemical name: Trimethylsulfonium 1-amino-6-fluoro-2,3,4,5,7,8,9,10,11,12-decaiodo- 1-carba-<i>closo</i>-dodecaborate
• Formula: C4 H11 B11 F I10 N S
• Calculated formula: C4 H11 B11 F I10 N S
• SMILES: [C]1234(N)[B]567(I)[B]891(I)[B]1%102(I)[B]2%113(I)[B]345(F)[B]45%11([B]%11%102([B]291([B]168(I)[B]734(I)[B]5%1121I)I)I)I.[S+](C)(C)C
• Title of publication: Trimethylsulfonium 1-amino-6-fluoro-2,3,4,5,7,8,9,10,11,12-decaiodo-1-carba-<i>closo</i>-dodecaborate
• Authors of publication: Finze, Maik; Reiss, Guido J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o640
• a: 10.0672 ± 0.0001 Å
• b: 16.7057 ± 0.0002 Å
• c: 17.5574 ± 0.0002 Å
• α: 90°
• β: 93.175 ± 0.001°
• γ: 90°
• Cell volume: 2948.26 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• 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: 0.0256
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.312
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes