Information card for entry 7152572

Structure parameters

• Formula: C26 H24 N12
• Calculated formula: C26 H24 N12
• SMILES: C1CCn2nnc(c2)c2cc(ccc2)c2cn(CCCn3nnc(c3)c3cc(ccc3)c3cn1nn3)nn2
• 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: 5.5624 ± 0.0002 Å
• b: 9.412 ± 0.0003 Å
• c: 12.0631 ± 0.0005 Å
• α: 76.0194 ± 0.0016°
• β: 86.5052 ± 0.0015°
• γ: 81.839 ± 0.002°
• Cell volume: 606.4 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections: 0.1475
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9471
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No