Information card for entry 2023483

Structure parameters

• Chemical name: 6,16,25(1,4)-Tribenzena-1,4,8,11,14,18,23,27-octaazabicyclo[9.9.9]nonacosaphane-4,7,14,17,23,26-hexaene hexahydrate
• Formula: C36 H54 N8 O6
• Calculated formula: C36 H54 N8 O6
• Title of publication: Rapid and facile one-step microwave synthesis of macrobicyclic cryptands.
• Authors of publication: Baisch, Ulrich; Scicluna, Marie Christine; Vella-Zarb, Liana
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 448 - 451
• a: 14.5942 ± 0.0002 Å
• b: 14.5942 ± 0.0002 Å
• c: 15.4565 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2851.03 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.64066 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No