Information card for entry 4109960

Structure parameters

• Formula: C28 H35 B F3 N O3 S
• Calculated formula: C28 H35 B F3 N O3 S
• SMILES: B(c1c([N+](C)(C)C)cccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Ammonium Boranes for the Selective Complexation of Cyanide or Fluoride Ions in Water
• Authors of publication: Todd W. Hudnall; François P. Gabbaï
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 11978 - 11986
• a: 14.061 ± 0.004 Å
• b: 12.976 ± 0.003 Å
• c: 16.329 ± 0.004 Å
• α: 90°
• β: 113.423 ± 0.005°
• γ: 90°
• Cell volume: 2733.8 ± 1.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.1105
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No