Information card for entry 7135590

Structure parameters

• Formula: C28 H10 Br3.79 F4.21 N8
• Calculated formula: C28 H10 Br3.79 F4.21 N8
• Title of publication: Small cavitand macrocycles from direct C-C coupling of <i>s</i>-aryl tetrazine units.
• Authors of publication: Mboyi, Clève D; Sabbadin, Henri; Penouilh, Marie-José; Bonnin, Quentin; Amardeil, Régine; Cattey, Hélène; Fournier, Sophie; Devillers, Charles H.; Roger, Julien; Hierso, Jean-Cyrille
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2026
• Journal volume: 62
• Journal issue: 26
• Pages of publication: 6987 - 6991
• a: 27.3462 ± 0.0007 Å
• b: 7.8804 ± 0.0002 Å
• c: 25.6877 ± 0.0006 Å
• α: 90°
• β: 94.721 ± 0.001°
• γ: 90°
• Cell volume: 5516.9 ± 0.2 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No