Information card for entry 4109961

Structure parameters

• Formula: C31 H41 B N2 O
• Calculated formula: C31 H41 B N2 O
• SMILES: [B](c1ccc([N+](C)(C)C)cc1)(C#N)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O=C(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: 9.3438 ± 0.0017 Å
• b: 12.777 ± 0.002 Å
• c: 23.658 ± 0.004 Å
• α: 90°
• β: 99.547 ± 0.002°
• γ: 90°
• Cell volume: 2785.3 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No