Information card for entry 7135593

Structure parameters

• Formula: C46 H26 F6 N12 O
• Calculated formula: C46 H26 F6 N12 O
• 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: 14.5165 ± 0.0008 Å
• b: 12.9555 ± 0.0007 Å
• c: 21.3838 ± 0.0011 Å
• α: 90°
• β: 101.202 ± 0.001°
• γ: 90°
• Cell volume: 3945 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.1075
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• 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