Information card for entry 4109959

Structure parameters

• Formula: C31.5 H39 B F3 N O3 S
• Calculated formula: C31.5 H39 B F3 N O3 S
• SMILES: B(c1ccc([N+](C)(C)C)cc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.S(=O)(=O)([O-])C(F)(F)F.c1(ccccc1)C
• 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: 8.9107 ± 0.0008 Å
• b: 16.1875 ± 0.0015 Å
• c: 23.213 ± 0.002 Å
• α: 109.811 ± 0.001°
• β: 95.603 ± 0.001°
• γ: 90.453 ± 0.001°
• Cell volume: 3132.1 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1172
• 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