Information card for entry 7152571

Structure parameters

• Formula: C20 H28 N12
• Calculated formula: C20 H28 N12
• SMILES: c1n2nnc1CCCc1cn(CCCn3cc(CCCc4cn(CCC2)nn4)nn3)nn1
• 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: 11.4072 ± 0.0009 Å
• b: 10.0831 ± 0.0004 Å
• c: 10.674 ± 0.0009 Å
• α: 90°
• β: 117.075 ± 0.011°
• γ: 90°
• Cell volume: 1093.18 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.0876
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for all reflections: 0.2574
• Weighted residual factors for significantly intense reflections: 0.2523
• Weighted residual factors for all reflections included in the refinement: 0.2574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0816
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No