Information card for entry 4109962

Structure parameters

• Formula: C27 H35 B F N
• Calculated formula: C27 H35 B F N
• SMILES: [B](F)(c1c([N+](C)(C)C)cccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)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: 8.4441 ± 0.0011 Å
• b: 15.338 ± 0.002 Å
• c: 8.825 ± 0.0011 Å
• α: 90°
• β: 95.774 ± 0.002°
• γ: 90°
• Cell volume: 1137.2 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No