Information card for entry 7152574

Structure parameters

• Formula: C28 H46 B4 F16 N14
• Calculated formula: C28 H46 B4 F16 N14
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c12cn(n[n+]2C)CCC[n+]2cc(CCCc3cn(CCC[n+]4cc(CCC1)n(C)n4)n[n+]3C)n(C)n2.C(#N)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
• Title of publication: Anion binding in aqueous media by a tetra-triazolium macrocycle.
• Authors of publication: White, Nicholas G.; Carvalho, Sílvia; Félix, Vítor; Beer, Paul D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 34
• Pages of publication: 6951 - 6959
• a: 7.67099 ± 0.00016 Å
• b: 18.1327 ± 0.0005 Å
• c: 14.7503 ± 0.0003 Å
• α: 90°
• β: 90.726 ± 0.002°
• γ: 90°
• Cell volume: 2051.54 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9762
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No